[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
PubChem CID: 91746480
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| Compound Synonyms | JWVMHVYNWULPCC-WCQYABFASA-N |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWVMHVYNWULPCC-WCQYABFASA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.273 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.457 |
| Compound Name | [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5071537999999995 |
| Inchi | InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1 |
| Smiles | CC(=CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients