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

• ChemBase ID: 266068
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CCC1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1CCCC1=O)C(=O)O)C
• InChI: InChI=1S/C9H15NO3/c1-6(2)8(9(12)13)10-5-3-4-7(10)11/h6,8H,3-5H2,1-2H3,(H,12,13)
• InChIKey: WJZAJCDDTQLUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2-oxopyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(2-oxopyrrolidin-1-yl)butanoic acid
• Synonyms: 3-methyl-2-(2-oxopyrrolidin-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD11214951
• PubChem SID: 164321978
• PubChem CID: 18410237

CALCULATED PROPERTIES

• Acid pKa: 4.0819273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8526983
• LogD (pH = 7.4): -2.5319064
• Log P: 0.57830954
• Molar Refractivity: 46.7287 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%