Methylecgonine
PubChem CID: 251884
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| Compound Synonyms | Methylecgonine, (+)-Pseudoecgonine Methyl Ester, Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate, 65913-90-8, SCHEMBL329030, CHEMBL305331, DTXSID30864011, QIQNNBXHAYSQRY-UHFFFAOYSA-N, QCA91390, NCGC00247340-01, Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COC=O)CCO)CCNC6CC5)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H17NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | QIQNNBXHAYSQRY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methylecgonine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Methylecgonine |
| Exact Mass | 199.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 199.25 |
| 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/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 |
| Smiles | CN1C2CCC1C(C(C2)O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:ISBN:9788172362300