(2R,3S)-3-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID: 442640
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| Compound Synonyms | (2R,3S)-3-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate, CHEBI:231255 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C7H13NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJMIFDZBCUUQJN-NTSWFWBYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.189 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.961 |
| Compound Name | (2R,3S)-3-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 159.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 159.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3027469999999997 |
| Inchi | InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1 |
| Smiles | C[N+]1(CC[C@@H]([C@@H]1C(=O)[O-])O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients