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

• ChemBase ID: 66797
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C(=O)(N(C1CCC(=O)CC1)C)OC(C)(C)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)C1CCC(=O)CC1
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9/h9H,5-8H2,1-4H3
• InChIKey: JAMGILZSPQRPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-(4-oxocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-(4-oxocyclohexyl)carbamate
• Synonyms: Methyl (4-oxocyclohexyl)carbamic acid tert-butyl ester; tert-Butyl methyl(4-oxocyclohexyl)carbamate

Database IDs

• CAS Number: 400899-84-5
• MDL Number: MFCD09037870
• PubChem SID: 162032533
• PubChem CID: 24820328

CALCULATED PROPERTIES

• Acid pKa: 19.260498
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7103674
• LogD (pH = 7.4): 1.7103674
• Log P: 1.7103674
• Molar Refractivity: 61.3441 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%