3-(5-oxopyrrolidin-2-yl)propanoic acid

• ChemBase ID: 30628
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1C(=O)CCC1CCC(=O)O
• Canonical SMILES: OC(=O)CCC1CCC(=O)N1
• InChI: InChI=1S/C7H11NO3/c9-6-3-1-5(8-6)2-4-7(10)11/h5H,1-4H2,(H,8,9)(H,10,11)
• InChIKey: CSBJIXVKDCZBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxopyrrolidin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxopyrrolidin-2-yl)propanoic acid
• Synonyms: 3-(5-Oxo-pyrrolidin-2-yl)-propionic acid

Database IDs

• CAS Number: 7766-86-1
• MDL Number: MFCD03852934
• PubChem SID: 160993935
• PubChem CID: 4585667

CALCULATED PROPERTIES

• Acid pKa: 4.3709908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6745985
• LogD (pH = 7.4): -3.426381
• Log P: -0.516185
• Molar Refractivity: 37.4671 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds