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

• ChemBase ID: 811791
• Molecular Formular: C15H22BrNO3
• Molecular Mass: 344.24408
• Monoisotopic Mass: 343.07830557
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)c1c(cccc1)OC
• Canonical SMILES: BrCCC(c1ccccc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22BrNO3/c1-15(2,3)20-14(18)17-12(9-10-16)11-7-5-6-8-13(11)19-4/h5-8,12H,9-10H2,1-4H3,(H,17,18)
• InChIKey: NDBKOXBLFMCWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.54479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4031522
• LogD (pH = 7.4): 3.403152
• Log P: 3.4031522
• Molar Refractivity: 82.73 cm^3
• Polarizability: 32.173065 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%