2-oxo-2-(pyrrolidin-1-yl)acetic acid

• ChemBase ID: 59124
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C(=O)(N1CCCC1)C(=O)O
• Canonical SMILES: O=C(C(=O)O)N1CCCC1
• InChI: InChI=1S/C6H9NO3/c8-5(6(9)10)7-3-1-2-4-7/h1-4H2,(H,9,10)
• InChIKey: JMXACIJWOAVQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: oxo(pyrrolidin-1-yl)acetic acid
• Synonyms: oxo(1-pyrrolidinyl)acetic acid; Oxo(pyrrolidin-1-yl)acetic acid

Database IDs

• CAS Number: 49791-37-9
• MDL Number: MFCD03445986
• PubChem SID: 162063887
• PubChem CID: 3150858

CALCULATED PROPERTIES

• Acid pKa: 3.0325272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6732948
• LogD (pH = 7.4): -3.6912315
• Log P: -0.21754459
• Molar Refractivity: 33.5952 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false