1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, methyl ester, benzoate (ester)
PubChem CID: 54613779
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| Compound Synonyms | (-)Cocaine, 2alpha-Carbomethoxy-3beta-(benzoyloxy)tropane, 1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, methyl ester, benzoate (ester), 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2R,3S,5S)- |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,3R,4R,6R)-2-benzoyloxy-4-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEDCPTRDVFFAFQ-PFNKYVCDSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.486 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.063 |
| Compound Name | 1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, methyl ester, benzoate (ester) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.987156878260869 |
| Inchi | InChI=1S/C17H21NO5/c1-18-11-8-12(18)15(14(13(19)9-11)17(21)22-2)23-16(20)10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1 |
| Smiles | CN1[C@H]2C[C@H]([C@H](C([C@@H]1C2)OC(=O)C3=CC=CC=C3)C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythroxylum Novogranatense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients