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Record Information
Version1.0
Created at2022-09-12 16:13:00 UTC
Updated at2022-09-12 16:13:00 UTC
NP-MRD IDNP0330656
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 1-{[4-hydroxy-5-methyl-2-oxo-5-(pentadec-4-en-1-yl)oxolan-3-yl]methyl}-5-oxopyrrolidine-2-carboxylate
DescriptionMethyl 1-{[4-hydroxy-5-methyl-2-oxo-5-(pentadec-4-en-1-yl)oxolan-3-yl]methyl}-5-oxopyrrolidine-2-carboxylate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Methyl 1-{[4-hydroxy-5-methyl-2-oxo-5-(pentadec-4-en-1-yl)oxolan-3-yl]methyl}-5-oxopyrrolidine-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Methyl 1-{[4-hydroxy-5-methyl-2-oxo-5-(pentadec-4-en-1-yl)oxolan-3-yl]methyl}-5-oxopyrrolidine-2-carboxylic acidGenerator
Chemical FormulaC27H45NO6
Average Mass479.6580 Da
Monoisotopic Mass479.32469 Da
IUPAC Namemethyl 1-{[4-hydroxy-5-methyl-2-oxo-5-(pentadec-4-en-1-yl)oxolan-3-yl]methyl}-5-oxopyrrolidine-2-carboxylate
Traditional Namemethyl 1-{[4-hydroxy-5-methyl-2-oxo-5-(pentadec-4-en-1-yl)oxolan-3-yl]methyl}-5-oxopyrrolidine-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC=CCCCC1(C)OC(=O)C(CN2C(CCC2=O)C(=O)OC)C1O
InChI Identifier
InChI=1S/C27H45NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(2)24(30)21(25(31)34-27)20-28-22(26(32)33-3)17-18-23(28)29/h13-14,21-22,24,30H,4-12,15-20H2,1-3H3
InChI KeyRJWAXRBINWCTDA-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 OriginNot Available
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
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Pyrrolidone
  • N-alkylpyrrolidine
  • 2-pyrrolidone
  • Pyrrolidine
  • Methyl ester
  • Tetrahydrofuran
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP5.93ALOGPS
logP5.13ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.47ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.14 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity131.87 m³·mol⁻¹ChemAxon
Polarizability56.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]