4WS
Summary
| Name: | N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide |
| Formula: | C10 H18 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 230.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide |
| OpenEye OEToolkits | 1.9.2 | N-[[(1R,2R,3R,7S,8R)-1,2,7-tris(oxidanyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C)NCC1N2C(C(C1O)O)C(CC2)O |
| InChI | InChI | 1.03 | InChI=1S/C10H18N2O4/c1-5(13)11-4-6-9(15)10(16)8-7(14)2-3-12(6)8/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7+,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | HSDCYPQIPOCAJF-JDDHQFAOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 |
| SMILES | CACTVS | 3.385 | CC(=O)NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]2N1CC[C@@H]2O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NCC1C(C(C2N1CCC2O)O)O |
