benzyl N-(2-oxocyclobutyl)carbamate

• ChemBase ID: 238585
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(NC1C(=O)CC1)OCc1ccccc1
• Canonical SMILES: O=C(NC1CCC1=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-7-6-10(11)13-12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)
• InChIKey: JQPGQKRCEQTGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-oxocyclobutyl)carbamate
• IUPAC Traditional name: benzyl N-(2-oxocyclobutyl)carbamate
• Synonyms: benzyl N-(2-oxocyclobutyl)carbamate

Database IDs

• MDL Number: MFCD22208485
• PubChem SID: 164294495
• PubChem CID: 11106853

CALCULATED PROPERTIES

• Acid pKa: 13.5416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.78372
• LogD (pH = 7.4): 1.7837198
• Log P: 1.78372
• Molar Refractivity: 57.8751 cm^3
• Polarizability: 22.634409 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%