2-(5-oxopyrrolidin-2-yl)acetic acid

• ChemBase ID: 269755
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1C(=O)CCC1CC(=O)O
• Canonical SMILES: OC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C6H9NO3/c8-5-2-1-4(7-5)3-6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
• InChIKey: LRKCFWRBMYJRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxopyrrolidin-2-yl)acetic acid
• IUPAC Traditional name: (5-oxopyrrolidin-2-yl)acetic acid
• Synonyms: 2-(5-oxopyrrolidin-2-yl)acetic acid

Database IDs

• MDL Number: MFCD09040737
• PubChem SID: 164325665
• PubChem CID: 25098

CALCULATED PROPERTIES

• Acid pKa: 4.2233343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1014745
• LogD (pH = 7.4): -3.8222916
• Log P: -0.80484617
• Molar Refractivity: 32.7121 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -1.036

Product Information

• Purity: 95%