Benzoylecgonine
PubChem CID: 448223
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| Compound Synonyms | benzoylecgonine, O-Benzoylecgonine, 519-09-5, Ecgonine benzoate, (-)-Benzoylecgonine, o-Benzoyl-(-)-ecgonine, benzoyl ecgonine, 3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, CHEBI:41001, UNII-5353I8I6YS, DTXSID7046758, 5353I8I6YS, EINECS 208-263-5, (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid, DTXCID5026758, Benzoylecgonine hydrate, BEG, CAS-519-09-5, Benzoyl Ecgonine (100?g/ml in Methanol), Benzoyl Ecgonine (1.0 mg/mL in Methanol), (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, Theracys, Cocaine metabolite, 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, NCGC00168248-01, NCGC00168248-02, Benzoylecgonine (BECG), Epitope ID:158630, BENZOYLECGONINE [MI], SCHEMBL116803, CHEMBL1231248, Ecgonine, benzoate (6CI,7CI), 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-, ECGONINE BENZOATE [WHO-DD], Benzoylecgonine, 1mg/ml in Methanol, Tox21_112607, Tox21_112853, MFCD00070263, AKOS030254449, Benzoylecgonine 0.1 mg/ml in Methanol, Benzoylecgonine 1.0 mg/ml in Methanol, DB01515, NS00108407, Q2499888, 3beta-HYDROXY-1alphaH,5alphaH-TROPANE-2beta-CARBOXYLIC ACID BENZOATE, (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, 1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI), 3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate, 3.BETA.-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANE-2.BETA.-CARBOXYLIC ACID BENZOATE, 208-263-5, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CN[C@H]CC[C@@H]5[C@H][C@H]C7)OC=O)cccccc6)))))))))C=O)O |
| Heavy Atom Count | 21.0 |
| 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 | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | GVGYEFKIHJTNQZ-RFQIPJPRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | benzoylacgonine, benzoylecgonine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CN(C)C, cC(=O)OC |
| Compound Name | Benzoylecgonine |
| Exact Mass | 289.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 289.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 |
| Smiles | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O |
| 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 Erythroxylum Coca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279