PTB
概要
| 表記: | (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-YL]METHANONE |
| 別名: | 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE |
| 組成式: | C11 H17 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 223.272 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2S)-pyrrolidin-2-yl]methanone |
| OpenEye OEToolkits | 1.5.0 | (5-tert-butyl-1,3,4-oxadiazol-2-yl)-[(2S)-pyrrolidin-2-yl]methanone |
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 | 10.04 | O=C(c1nnc(o1)C(C)(C)C)C2NCCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)c1oc(nn1)C(=O)[C@@H]2CCCN2 |
| SMILES | CACTVS | 3.341 | CC(C)(C)c1oc(nn1)C(=O)[CH]2CCCN2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1nnc(o1)C(=O)[C@@H]2CCCN2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1nnc(o1)C(=O)C2CCCN2 |
| InChI | InChI | 1.03 | InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | YUKGJYBQODPVBL-ZETCQYMHSA-N |
