6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacrylate
PubChem CID: 91700478
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| Compound Synonyms | 109496-01-7, 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacrylate, 6-Hydroxyapoatropine, starbld0013439, IZVZMPYXRCTCEG-UHFFFAOYSA-N, DTXSID301118136, 6-hydroxy-8-methyl-8-aza-bicyclo(3.2.1)octan-3-y1 2-phenylacrylate, 131899-21-3, Benzeneacetic acid, .alpha.-methylene-, (3-exo)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, Benzeneacetic acid, I+/--methylene-, (3-exo)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZVZMPYXRCTCEG-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.139 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.137 |
| Compound Name | 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacrylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1944543714285714 |
| Inchi | InChI=1S/C17H21NO3/c1-11(12-6-4-3-5-7-12)17(20)21-14-8-13-9-16(19)15(10-14)18(13)2/h3-7,13-16,19H,1,8-10H2,2H3 |
| Smiles | CN1C2CC(CC1C(C2)O)OC(=O)C(=C)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients