PJK
概要
| 表記: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid |
| 組成式: | C12 H11 Cl F3 N O2 |
| 電荷: | 0 |
| 化学式量: | 293.669 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | XTYYFZCQCKEYKG-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N2CC[C@@H](C2)C(=O)O)C(F)(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1N2CCC(C2)C(=O)O)C(F)(F)F)Cl |
