(R)-(-)-Littorine
PubChem CID: 12311316
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| Compound Synonyms | 21956-47-8, (R)-(-)-Littorine, Littorine, (R)-Endo-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-3-phenylpropanoate, 19Q4V37F3R, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate, R(-)-3.alpha.-(2-Hydroxy-3-phenylpropionyloxy)-tropane, UNII-19Q4V37F3R, 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol, 3-phenyl-L-lactate (ester), [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate, BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.R)-, BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (3(R)-ENDO)-, AKOS030531237, BS-16051, DA-65015, FL170473, D83787, Benzenepropanoic acid, alpha-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(R)-endo)- |
|---|---|
| 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 | CC(CCC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O[C@@H]C=O)OCC[C@@H]CC[C@H]C7)N5C))))))))))Ccccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO3 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OC1CC2CCC(C1)N2 |
| Inchi Key | FNRXUEYLFZLOEZ-VFSICIBPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | littorine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | (R)-(-)-Littorine |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| 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/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)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 Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Brugmansia Suaveolens (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10783983 - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788185042145