1KN
Summary
| Name: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol |
| Synonyms: | N-desmethyl-4-epi-(+)-Codonopsinine |
| Formula: | C12 H17 N O3 |
| Formal charge: | 0 |
| Formula weight: | 223.268 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol |
| OpenEye OEToolkits | 1.7.6 | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methyl-pyrrolidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC2C(c1ccc(OC)cc1)NC(C)C2O |
| InChI | InChI | 1.03 | InChI=1S/C12H17NO3/c1-7-11(14)12(15)10(13-7)8-3-5-9(16-2)6-4-8/h3-7,10-15H,1-2H3/t7-,10-,11+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | RMKWLQBEDHKISQ-VKZDFBPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1)[CH]2N[CH](C)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@H]([C@H]([C@@H](N1)c2ccc(cc2)OC)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(N1)c2ccc(cc2)OC)O)O |
