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ethyl (1R,2R)-2-[(2H3)methyl[(2,2,2-trichloroethoxy)carbonyl]amino]-1-phenylcyclohex-3-ene-1-carboxylate
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ChemBase ID:
178961
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Molecular Formular:
C19H22Cl3NO4
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Molecular Mass:
434.74128
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Monoisotopic Mass:
433.06144123
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SMILES and InChIs
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
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Cite this record
CBID:178961 http://www.chembase.cn/molecule-178961.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl (1R,2R)-2-[(2H3)methyl[(2,2,2-trichloroethoxy)carbonyl]amino]-1-phenylcyclohex-3-ene-1-carboxylate
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IUPAC Traditional name
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ethyl (1R,2R)-2-[(2H3)methyl[(2,2,2-trichloroethoxy)carbonyl]amino]-1-phenylcyclohex-3-ene-1-carboxylate
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Synonyms
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trans-1-phenyl-N-(methyl-d3)-2-[[(2,2,2-trichloroethoxy)carbonyl]amino]-3-cyclohexene-1-carboxylic Acid Ethyl Ester
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N-(2,2,2-Trichloroethoxy)carbonyl] Nortilidine-d3
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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4.7759395
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LogD (pH = 7.4)
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4.7759395
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Log P
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4.7759395
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Molar Refractivity
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108.0138 cm3
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Polarizability
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41.59185 Å3
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Polar Surface Area
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55.84 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent