tert-butyl N-[2-bromo(2H4)ethyl]carbamate

• ChemBase ID: 162552
• Molecular Formular: C7H14BrNO2
• Molecular Mass: 224.09556
• Monoisotopic Mass: 223.02079069
• SMILES: BrCCNC(=O)OC(C)(C)C
• Canonical SMILES: BrCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: TZRQZPMQUXEZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-bromo(^2H₄)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-bromo(^2H₄)ethyl]carbamate
• Synonyms: N-(2-bromoethyl)carbamic Acid-d4 1,1-Dimethylethyl Ester; (2-Bromoethyl)carbamic Acid-d4 tert-Butyl Ester; 2-(N-Boc-amino)ethyl-d4 Bromide; 2-(tert-Butyloxycarbonylamino)ethyl-d4 Bromide; N-(2-Bromoethyl)carbamic Acid-d4 tert-Butyl Ester; N-(tert-Butoxycarbonyl)-2-bromoethylamine-d4; N-t-Boc-2-bromoethylamine-d4

Database IDs

• PubChem SID: 162256687
• PubChem CID: 59571929

CALCULATED PROPERTIES

• Acid pKa: 14.148123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7166237
• LogD (pH = 7.4): 1.7166235
• Log P: 1.7166237
• Molar Refractivity: 47.1186 cm^3
• Polarizability: 18.381111 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true