tert-butyl N-(3-oxocyclohexyl)carbamate

• ChemBase ID: 68986
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(=O)CC(CCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,12,14)
• InChIKey: VGDCXKATFLOEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-oxocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-oxocyclohexyl)carbamate
• Synonyms: 3-N-Boc-Aminocyclohexanone; tert-butyl 3-oxocyclohexylcarbamate; (3-Oxo-cyclohexyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 885280-38-6
• MDL Number: MFCD03790905
• PubChem SID: 162034716
• PubChem CID: 44228975

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6425987
• Log P: 1.6425987
• Molar Refractivity: 56.2934 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.873669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6425987

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%