0XW
Summary
| Name: | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate |
| Synonyms: | Betonicine L-4-Hydroxyproline betaine |
| Formula: | C7 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 159.183 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate |
| OpenEye OEToolkits | 1.7.6 | (2S,4R)-1,1-dimethyl-4-oxidanyl-pyrrolidin-1-ium-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C([O-])C1[N+](C)(C)CC(O)C1 |
| InChI | InChI | 1.03 | InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | MUNWAHDYFVYIKH-RITPCOANSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O |
| SMILES | CACTVS | 3.370 | C[N+]1(C)C[CH](O)C[CH]1C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | C[N+]1(CC(CC1C(=O)[O-])O)C |
