2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetic acid

• ChemBase ID: 800850
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C(C(=O)O)N1C(=O)C[C@@H](C1)O
• Canonical SMILES: O[C@H]1CC(=O)N(C1)CC(=O)O
• InChI: InChI=1S/C6H9NO4/c8-4-1-5(9)7(2-4)3-6(10)11/h4,8H,1-3H2,(H,10,11)/t4-/m0/s1
• InChIKey: BMOXYLBGPIDAAN-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetic acid
• Synonyms: (S)-(4-Hydroxy-2-oxo-pyrrolidin-1-yl)-acetic acid

Database IDs

• CAS Number: 99437-11-3

CALCULATED PROPERTIES

• Acid pKa: 3.6102655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6824005
• LogD (pH = 7.4): -5.136376
• Log P: -1.796946
• Molar Refractivity: 34.4467 cm^3
• Polarizability: 13.616576 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%