Phenylacetoxytropane
PubChem CID: 201009
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| Compound Synonyms | 1690-22-8, 3ALPHA-PHENYLACETOXY TROPANE, phenylacetoxytropane, Tropanyl phenylacetate, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylacetate, 3a-Phenylacetoxy Tropane, 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2-PHENYLACETATE, Benzeneacetic Acid (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl Ester, endo-3a-Phenylacetoxytropane 8-methyl-8-azabicyclo[3.2.1]oct-3-yl Ester, , Benzeneacetic Acid (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl Ester, 3.alpha.-Phenylacetoxytropane, SCHEMBL5790060, endo-3alpha-Phenylacetoxytropane, CHEMBL1190384, DTXSID10276794, DCINQANYMBYYCH-UHFFFAOYSA-N, FS-6683, NS00094631, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl Ester, Acetic acid, phenyl-, 3.alpha.-tropanyl ester, Benzeneacetic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, Benzeneacetic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylacetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCINQANYMBYYCH-UHFFFAOYSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.759 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.497 |
| Compound Name | Phenylacetoxytropane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 259.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 259.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2572480105263155 |
| Inchi | InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3 |
| Smiles | CN1C2CCC1CC(C2)OC(=O)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients