benzyl 3-oxoazetidine-1-carboxylate

• ChemBase ID: 288036
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: O=C(N1CC(=O)C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(=O)C1)OCc1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10-6-12(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: VLMMTGKGDOAYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxoazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-oxoazetidine-1-carboxylate
• Synonyms: Benzyl 3-oxoazetidine-1-carboxylate

Database IDs

• CAS Number: 105258-93-3
• PubChem SID: 180673567
• PubChem CID: 10632047

CALCULATED PROPERTIES

• Acid pKa: 17.637318
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2697659
• LogD (pH = 7.4): 1.2697659
• Log P: 1.2697659
• Molar Refractivity: 53.5721 cm^3
• Polarizability: 20.800283 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%