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

• ChemBase ID: 800875
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N(C(=O)OC(C)(C)C)CC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-9-4-6-10(14)7-5-9/h9-10,14H,4-8H2,1-3H3,(H,13,15)
• InChIKey: XWYVCQSOGJIMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-hydroxycyclohexyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-hydroxycyclohexyl)methyl]carbamate
• Synonyms: trans-(4-Hydroxy-cyclohexylmethyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 1021919-45-8

CALCULATED PROPERTIES

• Acid pKa: 15.777123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5942032
• LogD (pH = 7.4): 1.5942032
• Log P: 1.5942032
• Molar Refractivity: 62.2063 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%