77T
概要
| 表記: | 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile |
| 組成式: | C14 H17 F N2 O |
| 電荷: | 0 |
| 化学式量: | 248.296 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile |
| OpenEye OEToolkits | 2.0.6 | 4-[(2~{S},3~{S})-2,3-dimethyl-3-oxidanyl-pyrrolidin-1-yl]-2-fluoranyl-3-methyl-benzenecarbonitrile |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O |
| InChI | InChI | 1.03 | InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | OAXYYUPBCKQHBM-HZMBPMFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C |
| SMILES | CACTVS | 3.385 | C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc(c1F)C#N)N2CCC(C2C)(C)O |
