OBE
Summary
| Name: | 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID |
| Synonyms: | META-OXYBENZOYLECGONINE |
| Formula: | C16 H19 N O5 |
| Formal charge: | 0 |
| Formula weight: | 305.326 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,3S,5S,8S)-3-{[(3-hydroxyphenyl)carbonyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate |
| OpenEye OEToolkits | 1.5.0 | (1R,2R,3S,5S,8S)-3-(3-hydroxyphenyl)carbonyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)C3C1[NH+](C)C(CC1)CC3OC(=O)c2cccc(O)c2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3)C([O-])=O |
| SMILES | CACTVS | 3.341 | C[NH+]1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3cccc(O)c3)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(c3)O)C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[NH+]1C2CCC1C(C(C2)OC(=O)c3cccc(c3)O)C(=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | XCJJCRPRQYXLRE-AHLTXXRQSA-N |
