1-benzyl-4-oxoazetidine-2-carboxylic acid

• ChemBase ID: 50405
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)CC1C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10-6-9(11(14)15)12(10)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
• InChIKey: AGSSMEKQKSIIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-oxoazetidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-oxoazetidine-2-carboxylic acid
• Synonyms: 1-Benzyl-4-oxo-2-azetidinecarboxylic acid

Database IDs

• MDL Number: MFCD13562984
• PubChem SID: 162055168
• PubChem CID: 18450314

CALCULATED PROPERTIES

• Acid pKa: 3.8344257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8991353
• LogD (pH = 7.4): -2.4764156
• Log P: 0.76981825
• Molar Refractivity: 52.8421 cm^3
• Polarizability: 20.556973 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false