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Showing NP-Card for Pipecolamide (NP0078664)

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Record Information
Version2.0
Created at2022-04-28 23:41:32 UTC
Updated at2022-04-28 23:41:32 UTC
NP-MRD IDNP0078664
Secondary Accession NumbersNone
Natural Product Identification
Common NamePipecolamide
Description(S)-Piperidine-2-carboxamide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Pipecolamide is found in Acacia rigidula Benth. and Vachellia rigidula. Based on a literature review a small amount of articles have been published on (S)-Piperidine-2-carboxamide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0078664 (Pipecolamide)


  Mrv1652304292201412D          

  9  9  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0078664 (Pipecolamide)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0813   -0.0273    0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.2590   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    0.4192   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.3659   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2285   -0.9636    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.2229    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.0158    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.1200   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.6653   -1.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0013    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.7402    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    1.1574    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.1136    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.7470   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -1.8705   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.8087    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.3746    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.2646    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.5613   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.9212    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.4195   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  1
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0078664 (Pipecolamide)


  Mrv1652304292201412D          

  9  9  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1

> <INCHI_KEY>
XIMBESZRBTVIOD-YFKPBYRVSA-N

> <FORMULA>
C6H12N2O

> <MOLECULAR_WEIGHT>
128.175

> <EXACT_MASS>
128.094963014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867863353007325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-piperidine-2-carboxamide

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.45951535766666657

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.40912410250295

> <JCHEM_PKA_STRONGEST_BASIC>
8.869177781421644

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
34.487500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-piperidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0078664 (Pipecolamide)

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PDB for NP0078664 (Pipecolamide)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+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   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0078664 (Pipecolamide)
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SMILES for NP0078664 (Pipecolamide)
NC(=O)[C@@H]1CCCCN1
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INCHI for NP0078664 (Pipecolamide)
InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12N2O
Average Mass128.1750 Da
Monoisotopic Mass128.09496 Da
IUPAC Name(2S)-piperidine-2-carboxamide
Traditional Name(2S)-piperidine-2-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)[C@@H]1CCCCN1
InChI Identifier
InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1
InChI KeyXIMBESZRBTVIOD-YFKPBYRVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acacia rigidula Benth.Plant
Vachellia rigidulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acid amides  
Alternative Parents
Substituents
  • Alpha-amino acid amide
    • 

  • 2-piperidinecarboxamide
    • 

  • Piperidinecarboxamide
    • 

  • Piperidine
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP-0.87ALOGPS
logP-0.46ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)16.41ChemAxon
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.49 m³·mol⁻¹ChemAxon
Polarizability13.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5307892  
KEGG Compound IDC19809  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6933831  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References