tert-butyl N-(3-oxocyclopentyl)carbamate

• ChemBase ID: 294559
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: CC(C)(C)OC(=O)NC1CCC(=O)C1
• Canonical SMILES: O=C1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h7H,4-6H2,1-3H3,(H,11,13)
• InChIKey: CLOXAWYNXXEWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-oxocyclopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-oxocyclopentyl)carbamate
• Synonyms: tert-Butyl (3-oxocyclopentyl)carbamate

Database IDs

• CAS Number: 847416-99-3
• MDL Number: MFCD09751875
• PubChem SID: 180680090
• PubChem CID: 53427213

CALCULATED PROPERTIES

• Acid pKa: 14.790256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1980301
• LogD (pH = 7.4): 1.1980301
• Log P: 1.1980301
• Molar Refractivity: 51.6924 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%