(S)-4,5-Didehydropipecolic acid
PubChem CID: 441442
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| Compound Synonyms | 31456-71-0, (S)-4,5-Didehydropipecolic acid, (S)-1,2,3,6-Tetrahydropyridine-2-carboxylic acid, L-Baikiain, (2S)-1,2,3,6-tetrahydropyridine-2-carboxylic acid, 4,5-Dehydropipecolic acid, C08268, PubChem22632, CHEBI:6199, (S)-4,5-dehydropipecolic acid, SCHEMBL18576616, DTXSID20331580, ZINC02578759, AKOS006273985, DB-008735, (S)-1,2,3,6-Tetrahydropyridine-2-carboxylicacid, Q27107119 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1,2,3,6-tetrahydropyridine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C6H9NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCQPUTODZKESPK-YFKPBYRVSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.512 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.701 |
| Compound Name | (S)-4,5-Didehydropipecolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 127.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 127.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.7985134 |
| Inchi | InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1 |
| Smiles | C1C=CCN[C@@H]1C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients