Tropine nonanoate
PubChem CID: 177828
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| Compound Synonyms | Tropine nonanoate, 146018-90-8, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) nonanoate, 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl nonanoate, DTXSID70932748, AKOS040735795, Nonanoic acid, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo- |
|---|---|
| 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 | CCCCCCCCC=O)OCCCCCCC7)N5C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) nonanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H31NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | MBJFPEAKHWYASN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | tropine nonanoate |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | Tropine nonanoate |
| Exact Mass | 281.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 281.4 |
| 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/C17H31NO2/c1-3-4-5-6-7-8-9-17(19)20-16-12-14-10-11-15(13-16)18(14)2/h14-16H,3-13H2,1-2H3 |
| Smiles | CCCCCCCCC(=O)OC1CC2CCC(C1)N2C |
| 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 Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300