Np mrd loader

Showing NP-Card for N-Methylpyrrolidine (NP0070212)

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Record Information
Version2.0
Created at2022-04-28 15:29:26 UTC
Updated at2022-04-28 15:29:26 UTC
NP-MRD IDNP0070212
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylpyrrolidine
Description1-METHYLPYRROLIDINE, also known as N-methylpyrrolidine, belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Methylpyrrolidine is found in Arisarum vulgare and Arisarum vulgare Targ. . 1-METHYLPYRROLIDINE is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0070212 (N-Methylpyrrolidine)


  Mrv1533004201503592D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   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
  2  6  1  0  0  0  0
M  END
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3D MOL for NP0070212 (N-Methylpyrrolidine)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9920   -0.3001   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    0.2500   -0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.9123    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.8243    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.5883   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.6487   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    0.2781   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -0.1341    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -1.3564   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    0.3001    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    1.9403    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    0.9064    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.5565   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -0.6985   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -1.3307    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.6724   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.2388   -2.0015 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  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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3D SDF for NP0070212 (N-Methylpyrrolidine)


  Mrv1533004201503592D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   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
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3

> <INCHI_KEY>
AVFZOVWCLRSYKC-UHFFFAOYSA-N

> <FORMULA>
C5H11N

> <MOLECULAR_WEIGHT>
85.15

> <EXACT_MASS>
85.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.497550285472068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidine

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.5959669323333334

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.077383506499574

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
27.529099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0070212 (N-Methylpyrrolidine)

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PDB for NP0070212 (N-Methylpyrrolidine)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0070212 (N-Methylpyrrolidine)
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SMILES for NP0070212 (N-Methylpyrrolidine)
CN1CCCC1
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INCHI for NP0070212 (N-Methylpyrrolidine)
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
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View in JSmol
Synonyms
ValueSource
N-Methylpyrrolidine hydrobromideMeSH
Methylpyrrolidinium bromideMeSH
N-MethylpyrrolidineMeSH
N-Methylpyrrolidine hydrochlorideMeSH
Chemical FormulaC5H11N
Average Mass85.1500 Da
Monoisotopic Mass85.08915 Da
IUPAC Name1-methylpyrrolidine
Traditional Name1-methyl-pyrrolidine
CAS Registry NumberNot Available
SMILES
CN1CCCC1
InChI Identifier
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
InChI KeyAVFZOVWCLRSYKC-UHFFFAOYSA-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
Arisarum vulgareLOTUS Database
Arisarum vulgare Targ.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassN-alkylpyrrolidines  
Direct ParentN-alkylpyrrolidines  
Alternative Parents
Substituents
  • N-alkylpyrrolidine
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • 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
logP0.54ALOGPS
logP0.6ChemAxon
logS0.62ALOGPS
pKa (Strongest Basic)10.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.53 m³·mol⁻¹ChemAxon
Polarizability10.5 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8454  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available