Y9L
Summary
| Name: | [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(2-oxo-1,2-dihydro[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| Formula: | C22 H19 F3 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 492.405 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(2-oxo-1,2-dihydro[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [4-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{S})-2-[(2-oxidanylidene-1~{H}-[1,3]oxazolo[5,4-b]pyridin-5-yl)carbonyl]-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)c1ccc2NC(=O)Oc2n1 |
| InChI | InChI | 1.06 | InChI=1S/C22H19F3N4O6/c23-22(24,25)35-15-3-1-12(2-4-15)11-33-21(32)29-9-13-7-28(8-14(13)10-29)19(30)17-6-5-16-18(26-17)34-20(31)27-16/h1-6,13-14H,7-11H2,(H,27,31) |
| InChIKey | InChI | 1.06 | ORSKKMZURUDUEB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(n4)OC(=O)N5)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(n4)OC(=O)N5)OC(F)(F)F |
