ethyl 2-[(3E)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetate

• ChemBase ID: 164538
• Molecular Formular: C18H22ClNO5
• Molecular Mass: 367.82398
• Monoisotopic Mass: 367.11865049
• SMILES: C\1(=C\C(=O)OCC)/C(CCN(C1)C(C(=O)OC)c1ccccc1Cl)O
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1O)C(c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C18H22ClNO5/c1-3-25-16(22)10-12-11-20(9-8-15(12)21)17(18(23)24-2)13-6-4-5-7-14(13)19/h4-7,10,15,17,21H,3,8-9,11H2,1-2H3/b12-10+
• InChIKey: WAFXXZZOSCVLEO-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3E)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3E)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetate
• Synonyms: (3E)-α-(2-Chlorophenyl)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxy-1-piperidineacetic Acid Methyl Ester(Mixture of Diastereomers)

Database IDs

• CAS Number: 204205-19-6
• PubChem SID: 162258673
• PubChem CID: 23000866

CALCULATED PROPERTIES

• Acid pKa: 14.473813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1392488
• LogD (pH = 7.4): 2.1584857
• Log P: 2.1587365
• Molar Refractivity: 94.6238 cm^3
• Polarizability: 37.053524 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Brown liquid

DETAILS

Toronto Research Chemicals - C379480

Intermediate int he preparation of Oxo Clopidogrel MPB derivatives.