2-[2-(4-bromophenyl)-2-oxoethyl] 1-(2-methylpropyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase ID: 188545
• Molecular Formular: C18H22BrNO6
• Molecular Mass: 428.27438
• Monoisotopic Mass: 427.06304943
• SMILES: N1([C@H](C(=O)OCC(=O)c2ccc(cc2)Br)C[C@H](C1)O)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1C[C@@H](C[C@H]1C(=O)OCC(=O)c1ccc(cc1)Br)O)C
• InChI: InChI=1S/C18H22BrNO6/c1-11(2)9-26-18(24)20-8-14(21)7-15(20)17(23)25-10-16(22)12-3-5-13(19)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MXSLYWKFWKQMGA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromophenyl)-2-oxoethyl] 1-(2-methylpropyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 2-[2-(4-bromophenyl)-2-oxoethyl] 1-(2-methylpropyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164244455
• PubChem CID: 16397127

CALCULATED PROPERTIES

• Molar Refractivity: 96.6095 cm^3
• Polarizability: 38.011288 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.6483755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3755665
• LogD (pH = 7.4): 2.3755662
• Log P: 2.3755667

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds