Valeroidine
PubChem CID: 443012
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| Compound Synonyms | Valeroidine, [(3R,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate, 490-96-0, DTXSID40332039, C10869, AC1L9DUZ, ((3R,6R)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-methylbutanoate, (1R,3R,5R,6S)-6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl 3-methylbutanoic acid, (1R,3R,5R,6S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoic acid, CHEBI:9923, DTXCID40283133, AKOS040734850, Q27108519, (3R,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-methylbutanoate |
|---|---|
| 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 | CCCC=O)O[C@@H]CCC[C@H]CC7)N5C)))O)))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H23NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | APLLVFVOTXZBFO-RUJICJSRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | valeroidine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO |
| Compound Name | Valeroidine |
| Exact Mass | 241.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 241.33 |
| 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/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9?,10-,11?,12-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)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 Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9788172360481