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Showing NP-Card for 4-methoxy-1-methylpyrrolidine-2-carboxylic acid (NP0270928)

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Record Information
Version2.0
Created at2022-09-08 17:02:43 UTC
Updated at2022-09-08 17:02:43 UTC
NP-MRD IDNP0270928
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methoxy-1-methylpyrrolidine-2-carboxylic acid
Description4-Methoxy-1-methylpyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 4-methoxy-1-methylpyrrolidine-2-carboxylic acid is found in Petiveria alliacea. 4-Methoxy-1-methylpyrrolidine-2-carboxylic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)


  Mrv1533004241514402D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1387   -0.8046   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -0.6662   -1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -0.0857   -0.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0993   -0.9939    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -0.1673    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3689   -0.7525   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.1228   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -2.0564   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    1.1686   -0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    1.9679    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    1.1492   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.2639   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    0.1889   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.4486    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    0.1166    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -1.4114    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.8720   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1938    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -2.4387   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    2.7029    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.3156    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    2.4078    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.0323   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.2280   -1.7149 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  9  1  0
  9 10  1  0
  9 11  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  1
  4 16  1  0
  4 17  1  0
  5 18  1  1
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
  8 19  1  0
M  END
Download

3D SDF for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)


  Mrv1533004241514402D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(N(C)C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)

> <INCHI_KEY>
LCRFCICIBIZKQT-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.185

> <EXACT_MASS>
159.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.457001579624773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-1-methylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.948632313086616

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6083780445773463

> <JCHEM_PKA_STRONGEST_BASIC>
9.65810566722617

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
39.42810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-1-methylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)

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PDB for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    3                                                       
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)
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SMILES for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)
COC1CC(N(C)C1)C(O)=O
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INCHI for NP0270928 (4-methoxy-1-methylpyrrolidine-2-carboxylic acid)
InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
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View in JSmol
Synonyms
ValueSource
4-Methoxy-1-methylpyrrolidine-2-carboxylateGenerator
Chemical FormulaC7H13NO3
Average Mass159.1850 Da
Monoisotopic Mass159.08954 Da
IUPAC Name4-methoxy-1-methylpyrrolidine-2-carboxylic acid
Traditional Name4-methoxy-1-methylpyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1CC(N(C)C1)C(O)=O
InChI Identifier
InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChI KeyLCRFCICIBIZKQT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Petiveria alliaceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentProline and derivatives  
Alternative Parents
Substituents
  • Proline or derivatives
    • 

  • Alpha-amino acid
    • 

  • Pyrrolidine carboxylic acid
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Amino acid
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • 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-1.4ALOGPS
logP-2.9ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)1.61ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.43 m³·mol⁻¹ChemAxon
Polarizability16.46 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14704644  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]