tert-butyl N-(1-methyl-4-oxocyclohexyl)carbamate

• ChemBase ID: 796262
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N(C(=O)OC(C)(C)C)C1(CCC(=O)CC1)C
• Canonical SMILES: O=C(NC1(C)CCC(=O)CC1)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-12(4)7-5-9(14)6-8-12/h5-8H2,1-4H3,(H,13,15)
• InChIKey: YIVQKLSACUDWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-methyl-4-oxocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-methyl-4-oxocyclohexyl)carbamate
• Synonyms: Carbamic acid, N-(1-methyl-4-oxocyclohexyl)-, 1,1-dimethylethyl ester

Database IDs

• CAS Number: 412293-43-7

CALCULATED PROPERTIES

• Acid pKa: 14.805942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.767268
• LogD (pH = 7.4): 1.767268
• Log P: 1.767268
• Molar Refractivity: 61.0856 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%