2-(2-oxopyrrolidin-1-yl)butanoic acid

• ChemBase ID: 282703
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CCC1)C(C(=O)O)CC
• Canonical SMILES: CCC(N1CCCC1=O)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: IODGAONBTQRGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 2-(2-oxopyrrolidin-1-yl)butanoic acid
• Synonyms: 2-(2-oxopyrrolidin-1-yl)butanoic acid

Database IDs

• CAS Number: 67118-31-4
• MDL Number: MFCD00868507; MFCD08236692
• PubChem SID: 180668234
• PubChem CID: 10464751

CALCULATED PROPERTIES

• Acid pKa: 3.9981213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.29795
• LogD (pH = 7.4): -2.9468105
• Log P: 0.2133367
• Molar Refractivity: 42.2571 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%; 95+%