Np mrd loader

Showing NP-Card for 2-Ethylpiperidine (NP0002866)

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Record Information
Version1.0
Created at2020-11-23 19:42:21 UTC
Updated at2021-08-12 19:52:22 UTC
NP-MRD IDNP0002866
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethylpiperidine
Provided ByBMRBBMRB logo
Description(2R)-2-ethylpiperidine belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (2R)-2-ethylpiperidine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002866 (2-Ethylpiperidine)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.2333    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    0.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -2.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    2.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -3.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  6
  1 10  1  0
  1 11  1  0
  2 12  1  6
  2 13  1  0
  3 14  1  1
  4 15  1  6
  4 16  1  0
  5 17  1  6
  5 18  1  0
  6 19  1  1
  6 20  1  0
  7 21  1  6
  7 22  1  0
  8 23  1  0
M  END
Download

3D MOL for NP0002866 (2-Ethylpiperidine)

NP0002866
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.5542    0.6634   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.6397    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.5935    0.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1578    0.2980    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.1573    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6906   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.3356   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.2673   -1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.8611   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    1.5335    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    0.6088    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.0979    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -1.3378   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.6318    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.3671    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.0739    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -0.9101    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    0.7056    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    0.8676   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    1.6213   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -1.3298   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.1404   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.0164   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

3D SDF for NP0002866 (2-Ethylpiperidine)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.2333    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    0.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -2.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    2.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -3.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  6
  1 10  1  0
  1 11  1  0
  2 12  1  6
  2 13  1  0
  3 14  1  1
  4 15  1  6
  4 16  1  0
  5 17  1  6
  5 18  1  0
  6 19  1  1
  6 20  1  0
  7 21  1  6
  7 22  1  0
  8 23  1  0
M  END
> <DATABASE_ID>
NP0002866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1

> <INCHI_KEY>
QBBKKFZGCDJDQK-SSDOTTSWSA-N

> <FORMULA>
C7H15N

> <MOLECULAR_WEIGHT>
113.204

> <EXACT_MASS>
113.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.475147972001261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-ethylpiperidine

> <JCHEM_LOGP>
1.5965850796666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.59384247052948

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
35.7782

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-ethylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002866 (2-Ethylpiperidine)

NP0002866
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.5542    0.6634   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.6397    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.5935    0.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1578    0.2980    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.1573    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6906   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.3356   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.2673   -1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.8611   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    1.5335    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    0.6088    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.0979    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -1.3378   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.6318    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.3671    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.0739    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -0.9101    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    0.7056    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    0.8676   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    1.6213   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -1.3298   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.1404   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.0164   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

PDB for NP0002866 (2-Ethylpiperidine)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    2    5    8                                                  
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for NP0002866 (2-Ethylpiperidine)

COMPND    NP0002866
HETATM    1  C1  UNL     1      -2.554   0.663  -0.171  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.892  -0.640   0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.395  -0.594   0.113  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.158   0.298   1.174  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.687   0.157   1.117  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.073   0.691  -0.247  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.560  -0.336  -1.251  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.112  -0.267  -1.206  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.706   0.861  -1.257  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.080   1.534   0.302  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.592   0.609   0.268  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.282  -1.098   1.025  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.173  -1.338  -0.756  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.044  -1.632   0.332  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.039   1.367   1.014  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.156  -0.074   2.160  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.956  -0.910   1.155  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.164   0.706   1.946  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.152   0.868  -0.353  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.491   1.621  -0.442  1.00  0.00           H  
HETATM   21  H13 UNL     1       1.909  -1.330  -0.870  1.00  0.00           H  
HETATM   22  H14 UNL     1       1.900  -0.140  -2.268  1.00  0.00           H  
HETATM   23  H15 UNL     1      -0.247  -1.016  -1.859  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    8   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8   23
END
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SMILES for NP0002866 (2-Ethylpiperidine)

CC[C@@H]1CCCCN1
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INCHI for NP0002866 (2-Ethylpiperidine)

InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H15N
Average Mass113.2040 Da
Monoisotopic Mass113.12045 Da
IUPAC Name(2R)-2-ethylpiperidine
Traditional Name(2R)-2-ethylpiperidine
CAS Registry NumberNot Available
SMILES
CC[C@@H]1CCCCN1
InChI Identifier
InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1
InChI KeyQBBKKFZGCDJDQK-SSDOTTSWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.6ChemAxon
pKa (Strongest Basic)10.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability14.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID553118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]