H76
Summary
| Name: | (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol |
| Formula: | C7 H11 N O2 |
| Formal charge: | 0 |
| Formula weight: | 141.168 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol |
| OpenEye OEToolkits | 1.9.2 | (2S,3S,4R,5S)-2-ethynyl-5-methyl-pyrrolidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(#C)C1NC(C)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1 |
| InChIKey | InChI | 1.03 | GZJFMFYHQIVXNV-YTLHQDLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1N[CH](C#C)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C(C(C(N1)C#C)O)O |
