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Showing NP-Card for ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate (NP0304745)

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Record Information
Version2.0
Created at2022-09-10 20:03:42 UTC
Updated at2022-09-10 20:03:42 UTC
NP-MRD IDNP0304745
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate
Description7149-65-7 Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate is found in Morus alba. Based on a literature review very few articles have been published on 7149-65-7.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)


  Mrv1652309102222032D          

 11 11  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4200   -0.2586    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.8605    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.3345    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.5181   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.7911   -1.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.1224   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6771   -0.6246   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    0.5156   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.2347    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.8312    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.6739    1.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -1.1406    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -0.4822   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.0697    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.5425    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.4554   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -2.2316    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.1729   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -1.3956   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.4954   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.5273   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    1.5450    1.8489 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  1
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)


  Mrv1652309102222032D          

 11 11  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)[C@@H]1CCC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
QYJOOVQLTTVTJY-YFKPBYRVSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.169

> <EXACT_MASS>
157.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.909697429318541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate

> <JCHEM_LOGP>
0.4326364353333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.665013316993624

> <JCHEM_PKA_STRONGEST_BASIC>
1.2925492368550864

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
38.1272

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)

Download
PDB for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)
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SMILES for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)
CCOC(=O)[C@@H]1CCC(O)=N1
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INCHI for NP0304745 (ethyl (2s)-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboxylate)
InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11NO3
Average Mass157.1690 Da
Monoisotopic Mass157.07389 Da
IUPAC Nameethyl (2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
Traditional Nameethyl (2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)[C@@H]1CCC(O)=N1
InChI Identifier
InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChI KeyQYJOOVQLTTVTJY-YFKPBYRVSA-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
Morus albaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester 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 esters  
Alternative Parents
Substituents
  • Alpha-amino acid ester
    • 

  • Proline or derivatives
    • 

  • Oxoproline
    • 

  • Pyrrolidine carboxylic acid
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • 2-pyrrolidone
    • 

  • Pyrrolidone
    • 

  • Pyrrolidine
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.43ChemAxon
pKa (Strongest Acidic)5.67ChemAxon
pKa (Strongest Basic)1.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.13 m³·mol⁻¹ChemAxon
Polarizability15.91 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 ID2006585  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2724446  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]