ethyl 2-[(3E)-4-oxo-1-(triphenylmethyl)piperidin-3-ylidene]acetate

• ChemBase ID: 176116
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: C\1(=C\C(=O)OCC)/C(=O)CCN(C1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-2-32-27(31)20-22-21-29(19-18-26(22)30)28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20H,2,18-19,21H2,1H3/b22-20+
• InChIKey: RAOJUCCEQKKMBR-LSDHQDQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3E)-4-oxo-1-(triphenylmethyl)piperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3E)-4-oxo-1-(triphenylmethyl)piperidin-3-ylidene]acetate
• Synonyms: (2E)-[4-Oxo-1-(triphenylmethyl)-3-piperidinylidene]acetic acid Ethyl Ester; (2E)-2-[4-Oxo-1-trityl-3-piperidinylidene]acetic Acid Ethyl Ester

Database IDs

• CAS Number: 239466-39-8
• PubChem SID: 164232026
• PubChem CID: 23000824

CALCULATED PROPERTIES

• Acid pKa: 17.937843
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7224226
• LogD (pH = 7.4): 5.9399533
• Log P: 5.943569
• Molar Refractivity: 128.7249 cm^3
• Polarizability: 49.348007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - O870460

Intermediate in the preparation Oxo Clopidogrel MPB Derivative.