tert-butyl N-[(1s,4s)-4-hydroxycyclohexyl]carbamate

• ChemBase ID: 87639
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: N([C@H]1CC[C@H](CC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)/t8-,9+
• InChIKey: DQARDWKWPIRJEH-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1s,4s)-4-hydroxycyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1s,4s)-4-hydroxycyclohexyl]carbamate
• Synonyms: trans-tert-Butyl-4-hydroxycyclohexylcarbamate; trans-4-Aminocyclohexanol, N-BOC protected 98%

Database IDs

• CAS Number: 111300-06-2
• MDL Number: MFCD03844613
• PubChem SID: 162074679
• PubChem CID: 1514287

CALCULATED PROPERTIES

• Acid pKa: 14.947499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2791905
• LogD (pH = 7.4): 1.2791905
• Log P: 1.2791905
• Molar Refractivity: 57.4755 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Irritant