ethyl (1R,2R)-2-{methyl[(2,2,2-trichloroethoxy)carbonyl]amino}-1-phenylcyclohex-3-ene-1-carboxylate

• ChemBase ID: 178960
• Molecular Formular: C19H22Cl3NO4
• Molecular Mass: 434.74128
• Monoisotopic Mass: 433.06144123
• SMILES: C1=CCC[C@@]([C@@H]1N(C(=O)OCC(Cl)(Cl)Cl)C)(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)[C@]1(CCC=C[C@H]1N(C(=O)OCC(Cl)(Cl)Cl)C)c1ccccc1
• InChI: InChI=1S/C19H22Cl3NO4/c1-3-26-16(24)18(14-9-5-4-6-10-14)12-8-7-11-15(18)23(2)17(25)27-13-19(20,21)22/h4-7,9-11,15H,3,8,12-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: CPHGBHOTGMYPHH-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,2R)-2-{methyl[(2,2,2-trichloroethoxy)carbonyl]amino}-1-phenylcyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl (1R,2R)-2-{methyl[(2,2,2-trichloroethoxy)carbonyl]amino}-1-phenylcyclohex-3-ene-1-carboxylate
• Synonyms: trans-1-phenyl-N-methyl-2-[[(2,2,2-trichloroethoxy)carbonyl]amino]-3-cyclohexene-1-carboxylic Acid Ethyl Ester; N-(2,2,2-Trichloroethoxy)carbonyl] Nortilidine

Database IDs

• CAS Number: 1246820-84-7
• PubChem SID: 164234870
• PubChem CID: 71752706

CALCULATED PROPERTIES

• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7759395
• LogD (pH = 7.4): 4.7759395
• Log P: 4.7759395
• Molar Refractivity: 108.0138 cm^3
• Polarizability: 41.59185 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T774170

An intermediate in the production of Nortilidine.