tert-butyl N-[(1s,4s)-4-(oxan-2-yloxy)(3,3,4,5,5-2H5)cyclohexyl]carbamate

• ChemBase ID: 163238
• Molecular Formular: C16H29NO4
• Molecular Mass: 299.40576
• Monoisotopic Mass: 299.20965841
• SMILES: C1C(OCCC1)OC1CC[C@H](CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCC(CC1)OC1CCCCO1
• InChI: InChI=1S/C16H29NO4/c1-16(2,3)21-15(18)17-12-7-9-13(10-8-12)20-14-6-4-5-11-19-14/h12-14H,4-11H2,1-3H3,(H,17,18)/t12-,13-,14?
• InChIKey: HZWRRGNCVVZGPJ-QSPIWVMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1s,4s)-4-(oxan-2-yloxy)(3,3,4,5,5-^2H₅)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1s,4s)-4-(oxan-2-yloxy)(3,3,4,5,5-^2H₅)cyclohexyl]carbamate
• Synonyms: trans-[2-(4-tert-Butyloxycarbonylamino)cyclohexyloxy]tetrahydro-2H-pyran-d5

Database IDs

• PubChem SID: 162257373
• PubChem CID: 71314353

CALCULATED PROPERTIES

• Acid pKa: 15.196039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8228843
• LogD (pH = 7.4): 2.8228843
• Log P: 2.8228843
• Molar Refractivity: 80.2602 cm^3
• Polarizability: 32.050304 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B690484

Labelled Ambroxol intermediate.