2-(3-oxopyrrolidin-1-yl)acetic acid

• ChemBase ID: 811251
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(C(=O)O)N1CC(=O)CC1
• Canonical SMILES: OC(=O)CN1CCC(=O)C1
• InChI: InChI=1S/C6H9NO3/c8-5-1-2-7(3-5)4-6(9)10/h1-4H2,(H,9,10)
• InChIKey: IJCHFUFLWTYEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxopyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (3-oxopyrrolidin-1-yl)acetic acid
• Synonyms: (3-OXO-PYRROLIDIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 885277-96-3

CALCULATED PROPERTIES

• Acid pKa: 2.7144792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1965096
• LogD (pH = 7.4): -3.7287266
• Log P: -1.7077193
• Molar Refractivity: 33.8487 cm^3
• Polarizability: 13.26398 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%