1,3-diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-acetamidopropanedioate

• ChemBase ID: 159167
• Molecular Formular: C17H21BrClNO5
• Molecular Mass: 434.70934
• Monoisotopic Mass: 433.02916246
• SMILES: c1c(ccc(c1Cl)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C)Br
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(NC(=O)C)CCc1ccc(cc1Cl)Br
• InChI: InChI=1S/C17H21BrClNO5/c1-4-24-15(22)17(20-11(3)21,16(23)25-5-2)9-8-12-6-7-13(18)10-14(12)19/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21)
• InChIKey: BRHLINUUOWBEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-acetamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-acetamidopropanedioate
• Synonyms: Diethyl 2-[2-(4-Bromo-2-chlorophenyl)ethyl]-2-[(tert-butoxycarbonyl)amino]malonate; 2-(Acetylamino)-2-[2-(4-bromo-2-chlorophenyl)ethyl]propanedioic Acid 1,3-Diethyl Ester

Database IDs

• PubChem SID: 162253302
• PubChem CID: 71312837

CALCULATED PROPERTIES

• Acid pKa: 10.203654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5775437
• LogD (pH = 7.4): 3.5769472
• Log P: 3.5775514
• Molar Refractivity: 96.8236 cm^3
• Polarizability: 38.18523 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane