9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-phenylprop-2-enoate
PubChem CID: 4486617
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| Compound Synonyms | Apohyoscine, Aposcopolamin, NoName_4268, ?-Methylenebenzeneacetic acid, DTXSID10903573, 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol, 6.beta.,7.beta.-epoxy-, atropate (ester), JJNVDCBKBUSUII-UHFFFAOYSA-N, Benzeneacetic acid, .alpha.-methylene-, (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, Benzeneacetic acid, .alpha.-methylene-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-, AKOS026750735, FA17958, Q15410270, 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-phenylprop-2-enoate, 9-methyl-3-oxa-9-azatricyclo[3.3.1.0?,?]nonan-7-yl 2-phenylprop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C1)C1CC21)C(C)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CNCCCCC6CC7O3)))))OC=O)C=C)cccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | CC(C1CCCCC1)C(O)OC1CC2NC(C1)C1OC21 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO3 |
| Scaffold Graph Node Bond Level | C=C(C(=O)OC1CC2NC(C1)C1OC21)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJNVDCBKBUSUII-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.347 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.139 |
| Synonyms | apohyoscine, aposcopolamine |
| Esol Class | Soluble |
| Functional Groups | CC1OC1C, CN(C)C, cC(=C)C(=O)OC |
| Compound Name | 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| 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 |
| Esol | -2.9803551714285716 |
| Inchi | InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3 |
| Smiles | CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4 |
| Nring | 1.0 |
| 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:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brugmansia Candida (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
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FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300 - 8. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788172361150 - 9. Outgoing r'ship
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