tert-butyl N-(4-oxocyclohexyl)carbamate

• ChemBase ID: 66548
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(NC1CCC(=O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(=O)CC1
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8H,4-7H2,1-3H3,(H,12,14)
• InChIKey: WYVFPGFWUKBXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-oxocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-oxocyclohexyl)carbamate
• Synonyms: N-Boc-4-Aminocyclohexanone; (4-Oxo-cyclohexyl)-carbamic acid tert-butyl ester; tert-butyl N-(4-oxocyclohexyl)carbamate; tert-Butyl (4-oxocyclohexyl)carbamate; tert-Butyl (4-oxocyclohex-1-yl)carbamate; 1-Oxo-4-[(tert-butoxycarbonyl)amino]cyclohexane; 4-Aminocyclohexan-1-one, N-BOC protected

Database IDs

• CAS Number: 179321-49-4
• MDL Number: MFCD00798168
• PubChem SID: 162032286
• PubChem CID: 1512535

CALCULATED PROPERTIES

• Acid pKa: 15.082359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4866914
• LogD (pH = 7.4): 1.4866914
• Log P: 1.4866914
• Molar Refractivity: 56.4474 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.621

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%