(2R)-5-oxopyrrolidine-2-carbaldehyde

• ChemBase ID: 3538
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: O=C[C@H]1CCC(=O)N1
• Canonical SMILES: O=C[C@H]1CCC(=O)N1
• InChI: InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m1/s1
• InChIKey: XBGYMVTXOUKXLG-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-oxopyrrolidine-2-carbaldehyde
• IUPAC Traditional name: 5-oxo-L-prolyl
• Synonyms: 5-Oxo-Pyrrolidine-2-Carbaldehyde

Database IDs

• PubChem SID: 160966977; 46508861
• PubChem CID: 21085979

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0482862
• LogD (pH = 7.4): -1.0483032
• Log P: -1.048286
• Molar Refractivity: 27.1624 cm^3
• Polarizability: 10.563849 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.99
• LOG S: -0.09
• Solubility (Water): 9.23e+01 g/l

DETAILS

DrugBank - DB03901

Drug information: experimental