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

• ChemBase ID: 52884
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1(=O)CCC(CC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCC(=O)CC1
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-9-4-6-10(14)7-5-9/h9H,4-8H2,1-3H3,(H,13,15)
• InChIKey: KYOXDOGUXCYNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-oxocyclohexyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-oxocyclohexyl)methyl]carbamate
• Synonyms: 4-N-Boc-aminomethylcyclohexanone; (4-Oxo-cyclohexylmethyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 809273-70-9
• MDL Number: MFCD03839885
• PubChem SID: 162057647
• PubChem CID: 40424027

CALCULATED PROPERTIES

• Acid pKa: 15.650259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.801704
• LogD (pH = 7.4): 1.801704
• Log P: 1.801704
• Molar Refractivity: 61.1782 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%