4-{[(tert-butoxy)carbonyl]amino}cyclohexyl formate

• ChemBase ID: 798271
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)OC1CCC(CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=COC1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-4-6-10(7-5-9)16-8-14/h8-10H,4-7H2,1-3H3,(H,13,15)
• InChIKey: VAHXYDIAWUCQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}cyclohexyl formate
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]cyclohexyl formate
• Synonyms: Boc-trans-4-aminocyclohexane carboxylic acid

Database IDs

• CAS Number: 53292-89-0

CALCULATED PROPERTIES

• Acid pKa: 15.007991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6716173
• LogD (pH = 7.4): 1.6716173
• Log P: 1.6716173
• Molar Refractivity: 62.1365 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%