[(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
PubChem CID: 145991229
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| Compound Synonyms | CHEMBL4284005 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H37NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AACOWOOKWQCRBQ-YZGWKJHDSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.084 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.756 |
| Compound Name | [(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.060623999999999 |
| Inchi | InChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients