tert-butyl N-[4-hydroxy(1,2,2,6,6-2H5)cyclohexyl]carbamate

• ChemBase ID: 163170
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1C(CCC(C1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC1CCC(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)
• InChIKey: DQARDWKWPIRJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-hydroxy(1,2,2,6,6-^2H₅)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-hydroxy(1,2,2,6,6-^2H₅)cyclohexyl]carbamate
• Synonyms: (4-Hydroxycyclohexyl)carbamic Acid-d5 1,1-Dimethylethyl Ester; 4-[(tert-Butoxycarbonyl)amino]cyclohexanol-d5 (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162257305
• PubChem CID: 71314340

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

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Brown Solid