tert-butyl N-[1-(2-fluorophenyl)cyclobutyl]carbamate

• ChemBase ID: 97846
• Molecular Formular: C15H20FNO2
• Molecular Mass: 265.3232032
• Monoisotopic Mass: 265.14780711
• SMILES: Fc1c(cccc1)C1(CCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCC1)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C15H20FNO2/c1-14(2,3)19-13(18)17-15(9-6-10-15)11-7-4-5-8-12(11)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,18)
• InChIKey: SYMTYOONQRANMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-fluorophenyl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-fluorophenyl)cyclobutyl]carbamate
• Synonyms: tert-Butyl [1-(2-fluorophenyl)cyclobut-1-yl]carbamate; 1-[(tert-Butoxycarbonyl)amino]-1-(2-fluorophenyl)cyclobutane; 1-(2-Fluorophenyl)cyclobutan-1-amine, N-BOC protected

Database IDs

• PubChem SID: 162105034
• PubChem CID: 53256939

CALCULATED PROPERTIES

• Acid pKa: 13.310328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5677154
• LogD (pH = 7.4): 3.567715
• Log P: 3.5677154
• Molar Refractivity: 71.3226 cm^3
• Polarizability: 27.739614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful