tert-butyl N-(1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl)carbamate

• ChemBase ID: 165016
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C1CCC1CC(C(O)C#N)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(C(NC(=O)OC(C)(C)C)CC1CCC1)C#N
• InChI: InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10(11(16)8-14)7-9-5-4-6-9/h9-11,16H,4-7H2,1-3H3,(H,15,17)
• InChIKey: LZUUVDRIDDRQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl)carbamate
• Synonyms: [2-Cyano-1-(cyclobutylmethyl)-2-hydroxyethyl]-carbamic Acid 1,1-Dimethylethyl Ester; N-[2-Cyano-1-(cyclobutylmethyl)-2-hydroxyethyl]-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 394735-20-7
• PubChem SID: 162259149
• PubChem CID: 16087192

CALCULATED PROPERTIES

• Acid pKa: 11.665556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5759526
• LogD (pH = 7.4): 1.5759306
• Log P: 1.5759529
• Molar Refractivity: 66.7845 cm^3
• Polarizability: 26.348478 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - C962580

Used in the preparation of hepatitis C virus (HCV) NS3 serine protease inhibitor.