M5J
概要
| 表記: | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one |
| 組成式: | C15 H20 F N O |
| 電荷: | 0 |
| 化学式量: | 249.324 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 | 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(2~{S})-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethyl-propan-1-one |
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 | c2cc(cc(C1N(CCC1)C(C(C)(C)C)=O)c2)F |
| InChI | InChI | 1.03 | InChI=1S/C15H20FNO/c1-15(2,3)14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | KAKAXRVKJWUSTC-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C(=O)N1CCC[CH]1c2cccc(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)N1CCCC1c2cccc(c2)F |
