A1JEV
Summary
| Name: | (2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid |
| Formula: | C14 H17 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 296.749 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H17ClN2O3/c1-16-13(18)12(9-4-6-10(15)7-5-9)17-8-2-3-11(17)14(19)20/h4-7,11-12H,2-3,8H2,1H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1 |
| InChIKey | InChI | 1.06 | DTMLBCQUDFTTAJ-KIYNQFGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](N1CCC[C@H]1C(O)=O)c2ccc(Cl)cc2 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](N1CCC[CH]1C(O)=O)c2ccc(Cl)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@@H](c1ccc(cc1)Cl)N2CCC[C@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C(c1ccc(cc1)Cl)N2CCCC2C(=O)O |
