1Y3
Summary
| Name: | (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid |
| Formula: | C10 H18 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 214.262 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,7R,8aR)-7-ethoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NCC2N(C1)CC(OCC)C2 |
| InChI | InChI | 1.03 | InChI=1S/C10H18N2O3/c1-2-15-8-3-7-4-11-9(10(13)14)6-12(7)5-8/h7-9,11H,2-6H2,1H3,(H,13,14)/t7-,8-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | RUIXSDBBRZPFFB-HLTSFMKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(O)=O |
| SMILES | CACTVS | 3.385 | CCO[CH]1C[CH]2CN[CH](CN2C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC1CC2CNC(CN2C1)C(=O)O |
