tert-butyl N-[(1r,4r*)-4-hydroxy-1-methylcyclohexyl]carbamate

• ChemBase ID: 796261
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N(C(=O)OC(C)(C)C)[C@@]1(CC[C@H](CC1)O)C
• Canonical SMILES: O[C@@H]1CC[C@@](CC1)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-12(4)7-5-9(14)6-8-12/h9,14H,5-8H2,1-4H3,(H,13,15)/t9-,12-
• InChIKey: JJAVBBNDEUQQSR-OTCDBFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1r,4r*)-4-hydroxy-1-methylcyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1r,4r*)-4-hydroxy-1-methylcyclohexyl]carbamate
• Synonyms: Carbamic acid, (trans-4-hydroxy-1-methylcyclohexyl)-, 1,1-dimethylethyl ester (9CI)

Database IDs

• CAS Number: 412293-61-9

CALCULATED PROPERTIES

• Acid pKa: 14.775244
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5597672
• LogD (pH = 7.4): 1.5597671
• Log P: 1.5597672
• Molar Refractivity: 62.1137 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%