O-acetyltropine
PubChem CID: 10559369
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| Compound Synonyms | O-acetyltropine, Acetyltropine, 3-Acetyltropine, 3-Acetoxytropane, 3423-27-6, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate, endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester), Tropyl acetate, 3b-acetoxytropane, 3a-acetoxyltropane, 3-Acetylpseudotropine, C12453, 3.alpha.-Acetoxytropane, Tropine acetate (ester), SCHEMBL7350557, 8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, acetate (ester), endo-, SCHEMBL14685648, CHEBI:31170, 3-Acetoxytropane (Acetyltropine), MDIDMOWWLBGYPG-ILWJIGKKSA-N, MDIDMOWWLBGYPG-MYJAWHEDSA-N, MDIDMOWWLBGYPG-ULKQDVFKSA-N, DTXSID501317613, NS00094400, Q27114192, (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CC=O)OCC[C@@H]CC[C@H]C7)N5C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H17NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | MDIDMOWWLBGYPG-ULKQDVFKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3alpha-acetoxytropane, 3α-acetoxytropane, acetyltropine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | O-acetyltropine |
| Exact Mass | 183.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 183.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 183.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10? |
| Smiles | CC(=O)OC1C[C@H]2CC[C@@H](C1)N2C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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