tert-butyl 2-[(2-bromoethyl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate

• ChemBase ID: 166998
• Molecular Formular: C14H26BrNO4
• Molecular Mass: 352.26454
• Monoisotopic Mass: 351.10452032
• SMILES: BrCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Canonical SMILES: BrCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26BrNO4/c1-13(2,3)19-11(17)9-16(8-7-15)10-12(18)20-14(4,5)6/h7-10H2,1-6H3
• InChIKey: WCEPRISXWGVUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2-bromoethyl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
• IUPAC Traditional name: tert-butyl 2-[(2-bromoethyl)[2-(tert-butoxy)-2-oxoethyl]amino]acetate
• Synonyms: Bis(tert-butyl) N-(2-Bromoethyl)iminodiacetate; N,N-Bis[(tert-butoxycarbonyl)methyl]-2-bromoethylamine; N-(2-Bromoethyl)-N-[2-(1,1-dimethylethoxy)-2-oxoethyl]glycine 1,1-Dimethylethyl Ester; Di-tert-butyl-2-bromoethyliminodiacetate

Database IDs

• CAS Number: 146432-43-1
• PubChem SID: 162261131
• PubChem CID: 9998105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3949451
• LogD (pH = 7.4): 2.3958175
• Log P: 2.3958285
• Molar Refractivity: 81.6335 cm^3
• Polarizability: 32.34584 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil