benzyl N-(3-oxocyclobutyl)carbamate

• ChemBase ID: 69077
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(NC1CC(=O)C1)OCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)C1)OCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-6-10(7-11)13-12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)
• InChIKey: PSAMWNBBHLUISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-oxocyclobutyl)carbamate
• IUPAC Traditional name: benzyl N-(3-oxocyclobutyl)carbamate
• Synonyms: N-(Benzyloxycarbonyl)-3-amino-1-cyclobutanone; Benzyl 3-oxocyclobutylcarbamate

Database IDs

• CAS Number: 130369-36-7
• MDL Number: MFCD13152267
• PubChem SID: 162034806
• PubChem CID: 19794323

CALCULATED PROPERTIES

• Acid pKa: 14.366971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5798824
• LogD (pH = 7.4): 1.5798824
• Log P: 1.5798824
• Molar Refractivity: 57.7444 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

• Apperance: Pale yellow crystal
• Melting Point: 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; min 97%