DLB
Summary
| Name: | 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid |
| Formula: | C25 H28 Cl N O5 |
| Formal charge: | 0 |
| Formula weight: | 457.947 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | OHAKQPWAEANPAJ-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O |
