tert-butyl N-{3-bromo-1-[4-(tert-butoxy)phenyl]propyl}carbamate

• ChemBase ID: 811784
• Molecular Formular: C18H28BrNO3
• Molecular Mass: 386.32382
• Monoisotopic Mass: 385.12525576
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)c1ccc(cc1)OC(C)(C)C
• Canonical SMILES: BrCCC(c1ccc(cc1)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28BrNO3/c1-17(2,3)22-14-9-7-13(8-10-14)15(11-12-19)20-16(21)23-18(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,21)
• InChIKey: XMEQUTQZDROFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{3-bromo-1-[4-(tert-butoxy)phenyl]propyl}carbamate
• IUPAC Traditional name: tert-butyl N-{3-bromo-1-[4-(tert-butoxy)phenyl]propyl}carbamate
• Synonyms: TERT-BUTYL 1-(4-TERT-BUTOXYPHENYL)-3-BROMOPROPYLCARBAMATE

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.457112
• Log P: 4.457112
• Molar Refractivity: 96.5356 cm^3
• Polarizability: 37.648678 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.761826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.457112

PROPERTIES

Product Information

• Purity: 98%