1-(2-(Pyridin-3-yl)pyrrolidin-1-yl)ethanone
PubChem CID: 528367
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| Compound Synonyms | 1-(2-(Pyridin-3-yl)pyrrolidin-1-yl)ethanone, Nornicotine, N-acetyl, 3000-78-0, 1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone, 1-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethanone, 1-[2-(Pyridin-3-yl)pyrrolidin-1-yl]ethan-1-one, SSABMTSCLQGWBB-UHFFFAOYSA-N, FAA97994, AKOS009130455, SB54318, EN300-718664 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids, Pyrrolidine alkaloids |
| Deep Smiles | CC=O)NCCCC5ccccnc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CNCC(C2CCCN2)C1 |
| Classyfire Subclass | Pyrrolidinylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14N2O |
| Scaffold Graph Node Bond Level | c1cncc(C2CCCN2)c1 |
| Inchi Key | SSABMTSCLQGWBB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nornicotine, n-acetyl |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, cnc |
| Compound Name | 1-(2-(Pyridin-3-yl)pyrrolidin-1-yl)ethanone |
| Exact Mass | 190.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14N2O/c1-9(14)13-7-3-5-11(13)10-4-2-6-12-8-10/h2,4,6,8,11H,3,5,7H2,1H3 |
| Smiles | CC(=O)N1CCCC1C2=CN=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids, Ornithine alkaloids |
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FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042084