(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbutanoate
PubChem CID: 12444666
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| Compound Synonyms | Valtropine, 495-82-9, (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbutanoate, AAA49582, DA-58955, 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylbutanoate |
|---|---|
| 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 | CCCC=O)OCCCCCCC7)N5C))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H23NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | OGQXAZJUVVPCRL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | valtropine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbutanoate |
| Exact Mass | 225.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 225.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3 |
| Smiles | CCC(C)C(=O)OC1CC2CCC(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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FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172362300