1Y4
Summary
| Name: | (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid |
| Formula: | C8 H14 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 170.209 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,8aR)-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)C2NCC1N(CCC1)C2 |
| InChI | InChI | 1.03 | InChI=1S/C8H14N2O2/c11-8(12)7-5-10-3-1-2-6(10)4-9-7/h6-7,9H,1-5H2,(H,11,12)/t6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | VDGQKDZKZYPHSX-RQJHMYQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CN2CCC[C@@H]2CN1 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CN2CCC[CH]2CN1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1C[C@@H]2CN[C@@H](CN2C1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC2CNC(CN2C1)C(=O)O |
