Benzoyltropein
PubChem CID: 10834
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| Compound Synonyms | Benzoyltropein, Benzoyltropine, 16052-34-9, Tropacocain, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl benzoate, 19145-60-9, 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, benzoate, exo-, 1-.alpha.-H,5-.alpha.-H-Tropan-3-.beta.-ol, benzoate, EINECS 208-662-4, BRN 0084408, .psi.-Tropine benzoate, ChemDiv2_000862, Oprea1_114608, Oprea1_351398, SCHEMBL221830, CHEBI:3043, CHEBI:9755, DTXSID70871749, XQJMXPAEFMWDOZ-UHFFFAOYSA-N, HMS1371H04, AAA53726, CCG-20438, MFCD01605541, NSC241194, STK996051, AKOS003594846, AKOS022090522, NSC-241194, NS00080205, 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate, 1.alpha.-H,5.alpha.-H-Tropan-3.beta.-ol, benzoate, 8-AZABICYCLO[3.2.1]OCTAN-3-OL,8-METHYL-, 3-BENZOATE, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl benzoate (ester), exo- #, 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, benzoate (ester), exo- |
|---|---|
| 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 | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CNCCCC5CCC7)OC=O)cccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19NO2 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | XQJMXPAEFMWDOZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | benzoyltropein, benzoyltropine, tropa-cocaine, tropacocaine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(=O)OC |
| Compound Name | Benzoyltropein |
| Exact Mass | 245.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 245.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 245.32 |
| 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/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3 |
| Smiles | CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279