[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 6540490
Connections displayed (default: 10).
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| Compound Synonyms | Tigloidine |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVHGSMZRSVGWDJ-FMRNMKQDSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.198 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.478 |
| Compound Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 223.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 223.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6204591999999995 |
| Inchi | InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4-/t10-,11+,12? |
| Smiles | C/C=C(/C)\C(=O)OC1C[C@H]2CC[C@@H](C1)N2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients