K80
Summary
| Name: | (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol |
| Formula: | C12 H17 N O2 |
| Formal charge: | 0 |
| Formula weight: | 207.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol |
| OpenEye OEToolkits | 1.7.6 | (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC2C(c1ccc(cc1)C)NC(C)C2O |
| InChI | InChI | 1.03 | InChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | VSLJKQDKGOXAQN-IXLVHKGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2ccc(C)cc2 |
| SMILES | CACTVS | 3.370 | C[CH]1N[CH]([CH](O)[CH]1O)c2ccc(C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)C2C(C(C(N2)C)O)O |
