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CHEBI:84014 - (1R,2S)-diclocymet

ChEBI IDCHEBI:84014
ChEBI Name(1R,2S)-diclocymet
Stars
ASCII Name(1R,2S)-diclocymet
DefinitionThe stereoisomer of 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide obtained by formal condensation of the carboxy group of (S)-2-cyano-3,3-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine.
Last Modified5 December 2014
SubmitterSteve
DownloadsMolfile
FormulaC15H18Cl2N2O
Net Charge0
Average Mass313.228
Monoisotopic Mass312.07962
SMILESC[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12+/m1/s1
InChIKeyYEJGPFZQLRMXOI-SKDRFNHKSA-N
ChEBI Ontology
Outgoing Relation(s)
(1R,2S)-diclocymet (CHEBI:84014) is a 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide (CHEBI:84013)
(1R,2S)-diclocymet (CHEBI:84014) is enantiomer of (1R,2R)-diclocymet (CHEBI:84015)
Incoming Relation(s)
diclocymet (CHEBI:81799) has part (1R,2S)-diclocymet (CHEBI:84014)
(1R,2R)-diclocymet (CHEBI:84015) is enantiomer of (1R,2S)-diclocymet (CHEBI:84014)
IUPAC Name 
(2S)-2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
Registry NumbersSources
Reaxys:8422722Reaxys