JKJ
Summary
| Name: | (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol |
| Formula: | C10 H19 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 249.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol |
| OpenEye OEToolkits | 2.0.6 | (3~{R})-3-(methoxymethyl)-2-methylsulfonyl-2-azabicyclo[2.2.2]octan-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCC1C2(CCC(N1S(=O)(C)=O)CC2)O |
| InChI | InChI | 1.03 | InChI=1S/C10H19NO4S/c1-15-7-9-10(12)5-3-8(4-6-10)11(9)16(2,13)14/h8-9,12H,3-7H2,1-2H3/t8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | OGRJIDMQZAADCN-OPRDCNLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC[C@@H]1C2(CCC(N1S(=O)(=O)C)CC2)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COCC1C2(CCC(N1S(=O)(=O)C)CC2)O |
