tert-butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate

• ChemBase ID: 90679
• Molecular Formular: C15H20BrNO2
• Molecular Mass: 326.2288
• Monoisotopic Mass: 325.06774089
• SMILES: N(C1(c2cc(ccc2)Br)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCC1)c1cccc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C15H20BrNO2/c1-14(2,3)19-13(18)17-15(8-5-9-15)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,18)
• InChIKey: DDEBKNPXOVAWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate
• Synonyms: tert-Butyl [1-(3-bromophenyl)cyclobut-1-yl]carbamate; 1-(3-Bromophenyl)-1-[(tert-butoxycarbonyl)amino]cyclobutane; 1-(3-Bromophenyl)cyclobutan-1-amine, N-BOC protected

Database IDs

• PubChem SID: 162104792
• PubChem CID: 52988050

CALCULATED PROPERTIES

• Acid pKa: 13.276174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.193766
• LogD (pH = 7.4): 4.1937656
• Log P: 4.193766
• Molar Refractivity: 78.729 cm^3
• Polarizability: 30.82881 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive