tert-butyl N-(2-oxocyclohexyl)carbamate

• ChemBase ID: 293823
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: O=C(OC(C)(C)C)NC1C(=O)CCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCC1=O
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(8)13/h8H,4-7H2,1-3H3,(H,12,14)
• InChIKey: GHIGUHHFUUAJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxocyclohexyl)carbamate
• Synonyms: tert-Butyl (2-oxocyclohexyl)carbamate

Database IDs

• CAS Number: 291533-10-3
• PubChem SID: 180679354
• PubChem CID: 5075026

CALCULATED PROPERTIES

• Acid pKa: 13.858861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.002344
• LogD (pH = 7.4): 2.002344
• Log P: 2.002344
• Molar Refractivity: 56.2701 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%