CI3

(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

Created: 2012-06-03
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count55
Aromatic Bond Count12
2D diagram of CI3
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Chemical Component Summary

Name(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)(Z)-4-[(3S)-3-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-3-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
FormulaC23 H24 Cl N O4
Molecular Weight413.894
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
Canonical SMILESCACTVS3.385 OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)CN2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
InChIInChI1.03 InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
InChIKeyInChI1.03 KBXVCUKTDOSDRY-BXDIUNCMSA-N

Related Resource References

Resource NameReference
PubChem 72200823, 60138153