Isoporoidine
PubChem CID: 12311200
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| Compound Synonyms | Isoporoidine, 537-28-0, [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate, 3-(2-Methylbutyroxy)-nortropane, UUNPOIBDFMMWPX-GGWWSXTCSA-N, (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl 2-methylbutanoate, [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CCCC=O)OCC[C@@H]CC[C@H]C7)N5)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H21NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | UUNPOIBDFMMWPX-GGWWSXTCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoporoidine |
| Esol Class | Soluble |
| Functional Groups | CNC, COC(C)=O |
| Compound Name | Isoporoidine |
| Exact Mass | 211.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 211.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 211.3 |
| 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/C12H21NO2/c1-3-8(2)12(14)15-11-6-9-4-5-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t8?,9-,10+,11? |
| Smiles | CCC(C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2 |
| 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:9788172362300