XWR
Summary
| Name: | (3,5-dichlorophenyl)methyl (3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| Formula: | C14 H16 Cl2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 315.195 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3,5-dichlorophenyl)methyl (3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [3,5-bis(chloranyl)phenyl]methyl (3~{a}~{S},6~{a}~{R})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrole-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)COC(=O)N1CC2CNCC2C1 |
| InChI | InChI | 1.06 | InChI=1S/C14H16Cl2N2O2/c15-12-1-9(2-13(16)3-12)8-20-14(19)18-6-10-4-17-5-11(10)7-18/h1-3,10-11,17H,4-8H2/t10-,11+ |
| InChIKey | InChI | 1.06 | WGVNKNWOMFNQFI-PHIMTYICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CNC[C@H]3C2)c1 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(COC(=O)N2C[CH]3CNC[CH]3C2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CNC[C@H]3C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CNCC3C2 |
