tert-butyl N-[3-bromo-1-(2-phenylcyclopropyl)propyl]carbamate

• ChemBase ID: 811780
• Molecular Formular: C17H24BrNO2
• Molecular Mass: 354.28196
• Monoisotopic Mass: 353.09904101
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)C1C(C1)c1ccccc1
• Canonical SMILES: BrCCC(C1CC1c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-15(9-10-18)14-11-13(14)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,19,20)
• InChIKey: KQBABYWMIMYHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-bromo-1-(2-phenylcyclopropyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-bromo-1-(2-phenylcyclopropyl)propyl]carbamate
• Synonyms: TERT-BUTYL 3-BROMO-1-(2-PHENYLCYCLOPROPYL)PROPYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 14.475032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0377507
• LogD (pH = 7.4): 4.0377507
• Log P: 4.0377507
• Molar Refractivity: 88.2398 cm^3
• Polarizability: 34.391106 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%