1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-ol
PubChem CID: 10889619
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-Dihydrocuscohygrine, 1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCC2)C1 |
| Np Classifier Class | Acetate-derived alkaloids, Piperidine alkaloids, Pyrrolidine alkaloids |
| Deep Smiles | OCC[C@H]CCCN5C)))))))C[C@H]CCCN5C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CNC(CCCC2CCCN2)C1 |
| Classyfire Subclass | N-alkylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26N2O |
| Scaffold Graph Node Bond Level | C1CNC(CCCC2CCCN2)C1 |
| Inchi Key | UOJNOOLFFFFKNA-VXGBXAGGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)-dihydrocuscohygrine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | 1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-ol |
| Exact Mass | 226.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.205 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.36 |
| 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/C13H26N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-13,16H,3-10H2,1-2H3/t11-,12-/m1/s1 |
| Smiles | CN1CCC[C@@H]1CC(C[C@H]2CCCN2C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Pseudoalkaloids, Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279