tert-butyl N-{2-cyclobutyl-1-[methoxy(methyl)carbamoyl]ethyl}carbamate

• ChemBase ID: 165167
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C1CCC1CC(C(=O)N(C)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: CON(C(=O)C(NC(=O)OC(C)(C)C)CC1CCC1)C
• InChI: InChI=1S/C14H26N2O4/c1-14(2,3)20-13(18)15-11(9-10-7-6-8-10)12(17)16(4)19-5/h10-11H,6-9H2,1-5H3,(H,15,18)
• InChIKey: SVCOPFHEMNJDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-cyclobutyl-1-[methoxy(methyl)carbamoyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-cyclobutyl-1-[methoxy(methyl)carbamoyl]ethyl}carbamate
• Synonyms: [1-(Cyclobutylmethyl)-2-(methoxymethylamino)-2-oxoethyl]-carbamic Acid 1,1-Dimethylethyl Ester; N-[1-(Cyclobutylmethyl)-2-(methoxymethylamino)-2-oxoethyl]-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 394735-18-3
• PubChem SID: 162259300
• PubChem CID: 20782733

CALCULATED PROPERTIES

• Acid pKa: 13.700776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9398514
• LogD (pH = 7.4): 1.9398513
• Log P: 1.9398514
• Molar Refractivity: 74.8085 cm^3
• Polarizability: 29.641026 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C987800

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