2-[(2S)-5-oxopyrrolidin-2-yl]acetic acid

• ChemBase ID: 796769
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(C(=O)O)[C@H]1NC(=O)CC1
• Canonical SMILES: OC(=O)C[C@@H]1CCC(=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)/t4-/m0/s1
• InChIKey: LRKCFWRBMYJRIK-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-5-oxopyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-5-oxopyrrolidin-2-yl]acetic acid
• Synonyms: (S)-2-(5-Oxopyrrolidin-2-yl)acetic acid

Database IDs

• CAS Number: 61884-75-1

CALCULATED PROPERTIES

• Acid pKa: 4.2233334
• 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

Product Information

• Purity: 98%