tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate

• ChemBase ID: 812209
• Molecular Formular: C14H27NO3
• Molecular Mass: 257.36908
• Monoisotopic Mass: 257.19909373
• SMILES: N(C(=O)OC(C)(C)C)C(CCO)C1CCCCC1
• Canonical SMILES: OCCC(C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h11-12,16H,4-10H2,1-3H3,(H,15,17)
• InChIKey: ASPPNWMHAYHZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
• Synonyms: (1-CYCLOHEXYL-3-HYDROXY-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 889953-79-1

CALCULATED PROPERTIES

• Acid pKa: 15.132598
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4105465
• LogD (pH = 7.4): 2.4105465
• Log P: 2.4105465
• Molar Refractivity: 71.3647 cm^3
• Polarizability: 28.313904 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%