DLB

3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid

Created: 2018-01-24
Last modified:  2018-04-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count12
2D diagram of DLB
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Chemical Component Summary

Name3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid
Systematic Name (OpenEye OEToolkits)3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid
FormulaC25 H28 Cl N O5
Molecular Weight457.947
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4
SMILESOpenEye OEToolkits2.0.6CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O
Canonical SMILESCACTVS3.385 CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O
InChIInChI1.03 InChI=1S/C25H28ClNO5/c1-16(2)23(18-5-7-19(26)8-6-18)24(30)27-13-11-25(12-14-27)31-20-9-3-17(4-10-22(28)29)15-21(20)32-25/h3,5-9,15-16,23H,4,10-14H2,1-2H3,(H,28,29)/t23-/m0/s1
InChIKeyInChI1.03 OHAKQPWAEANPAJ-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 132473039