(2S,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidin-1-ium
PubChem CID: 164643
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| Compound Synonyms | CHEMBL1181451, SCHEMBL12909453, (2S,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidin-1-ium, 0XW |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C7H14NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | MUNWAHDYFVYIKH-RITPCOANSA-O |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.122 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.655 |
| Compound Name | (2S,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidin-1-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 160.097 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 160.097 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4017965999999999 |
| Inchi | InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m1/s1 |
| Smiles | C[N+]1(C[C@@H](C[C@H]1C(=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Moschata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients