ethyl (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID: 102596220
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C9H18NO2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYEAYLYVJSBXII-QMMMGPOBSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | 0.148 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.218 |
| Compound Name | ethyl (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.134 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 172.134 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3966376 |
| Inchi | InChI=1S/C9H18NO2/c1-4-12-9(11)8-6-5-7-10(8,2)3/h8H,4-7H2,1-3H3/q+1/t8-/m0/s1 |
| Smiles | CCOC(=O)[C@@H]1CCC[N+]1(C)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