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Showing NP-Card for (2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid (NP0312678)

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Record Information
Version2.0
Created at2022-09-11 09:40:09 UTC
Updated at2022-09-11 09:40:09 UTC
NP-MRD IDNP0312678
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
DescriptionSCHEMBL8989612 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. (2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid is found in Trichilia claussenii. Based on a literature review very few articles have been published on SCHEMBL8989612.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)


  Mrv1652309112211402D          

 10 10  0  0  1  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
    1.4652   -0.8227    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.2181    0.7903    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    0.0042    0.7684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -1.1323    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.4376   -0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8686   -1.2711   -1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    0.6821   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.7669   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8841    0.2830   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.8997   -2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -0.7802   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.3665    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.5168    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    0.1606    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -1.7396   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.7733    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.0348    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -1.8992   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.4479   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.6136   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.8197   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.2834   -0.1445 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  1
 10 21  1  0
M  END
Download

3D SDF for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)


  Mrv1652309112211402D          

 10 10  0  0  1  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
    1.4652   -0.8227    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC(O)C[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4?,5-/m1/s1

> <INCHI_KEY>
FMIPNAUMSPFTHK-BRJRFNKRSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.158

> <EXACT_MASS>
145.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.264974762083831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-3.591998916206618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.847030393773316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4843092046277553

> <JCHEM_PKA_STRONGEST_BASIC>
9.676438563800792

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
34.676899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)

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PDB for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         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  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)
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SMILES for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)
CN1CC(O)C[C@@H]1C(O)=O
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INCHI for NP0312678 ((2r)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid)
InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4?,5-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H11NO3
Average Mass145.1580 Da
Monoisotopic Mass145.07389 Da
IUPAC Name(2R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
Traditional Name(2R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CN1CC(O)C[C@@H]1C(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4?,5-/m1/s1
InChI KeyFMIPNAUMSPFTHK-BRJRFNKRSA-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
Trichilia clausseniiLOTUS 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
    • 

  • D-alpha-amino acid
    • 

  • Alpha-amino acid
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • Pyrrolidine carboxylic acid
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Amino acid
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Alcohol
    • 

  • 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-3.6ChemAxon
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.68 m³·mol⁻¹ChemAxon
Polarizability14.26 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 Compound67743729  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]