A1ERX
Summary
| Name: | (1~{R},4~{S},6~{R})-6-oxidanyl-2-(phenylmethyl)-2-azabicyclo[2.2.2]octan-3-one |
| Formula: | C14 H17 N O2 |
| Formal charge: | 0 |
| Formula weight: | 231.29 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},4~{S},6~{R})-6-oxidanyl-2-(phenylmethyl)-2-azabicyclo[2.2.2]octan-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.06 | SZZBRBACJAEQMR-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@H]2CC[C@H]1N(Cc3ccccc3)C2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH]2CC[CH]1N(Cc3ccccc3)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CN2[C@@H]3CC[C@H](C2=O)C[C@H]3O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CN2C3CCC(C2=O)CC3O |
