8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-(acetyloxy)-2-phenylpropanoate
PubChem CID: 15558241
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| Compound Synonyms | Atropine acetate, Atropine, O-acetyl-, 3-(3'-acetoxytropoyloxy)tropane, FFTQFHULPHYOIS-UHFFFAOYSA-N, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-(acetyloxy)-2-phenylpropanoate, Benzeneacetic acid, .alpha.-[(acetyloxy)methyl]-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-acetyloxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFTQFHULPHYOIS-UHFFFAOYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.783 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.72 |
| Compound Name | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-(acetyloxy)-2-phenylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1297544000000004 |
| Inchi | InChI=1S/C19H25NO4/c1-13(21)23-12-18(14-6-4-3-5-7-14)19(22)24-17-10-15-8-9-16(11-17)20(15)2/h3-7,15-18H,8-12H2,1-2H3 |
| Smiles | CC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)N3C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients