1-methyl-4-oxoazetidine-2-carboxylic acid

• ChemBase ID: 50402
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: N1(C(=O)CC1C(=O)O)C
• Canonical SMILES: OC(=O)C1CC(=O)N1C
• InChI: InChI=1S/C5H7NO3/c1-6-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,8,9)
• InChIKey: VGOAIXLFOJMZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxoazetidine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-oxoazetidine-2-carboxylic acid
• Synonyms: 1-Methyl-4-oxo-2-azetidinecarboxylic acid

Database IDs

• MDL Number: MFCD13562981
• PubChem SID: 162055165
• PubChem CID: 53408280

CALCULATED PROPERTIES

• Acid pKa: 3.6035218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.846615
• LogD (pH = 7.4): -4.296462
• Log P: -0.9546548
• Molar Refractivity: 28.2295 cm^3
• Polarizability: 11.10192 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