tert-butyl N-(3-oxocyclobutyl)carbamate

• ChemBase ID: 44843
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(NC1CC(=O)C1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(=O)C1
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-7(11)5-6/h6H,4-5H2,1-3H3,(H,10,12)
• InChIKey: FNHPTFKSPUTESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-oxocyclobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-oxocyclobutyl)carbamate
• Synonyms: tert-butyl (3-oxocyclobutyl)carbamate; (3-Oxo-cyclobutyl)-carbamic acid tert-butyl ester; tert-Butyl 3-oxocyclobutylcarbamate; tert-butyl N-(3-oxocyclobutyl)carbamate

Database IDs

• CAS Number: 154748-49-9
• MDL Number: MFCD09751872
• PubChem SID: 162049606
• PubChem CID: 23374584

CALCULATED PROPERTIES

• Acid pKa: 14.520852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90936893
• LogD (pH = 7.4): 0.9093689
• Log P: 0.90936893
• Molar Refractivity: 46.9374 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale yellow crystal
• Melting Point: 120-122°C
• Hydrophobicity(logP): 1.173

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; min 97%