Pyrrolizidine-3-one-5-ol, ethyl ether
PubChem CID: 544423
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| Compound Synonyms | Pyrrolizidine-3-one-5-ol, ethyl ether, IOWSSSGWOKPYAA-UHFFFAOYSA-N, 5-Ethoxyhexahydro-3H-pyrrolizin-3-one # |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C9H15NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOWSSSGWOKPYAA-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.547 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.591 |
| Compound Name | Pyrrolizidine-3-one-5-ol, ethyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 169.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.11 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 169.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2107888 |
| Inchi | InChI=1S/C9H15NO2/c1-2-12-9-6-4-7-3-5-8(11)10(7)9/h7,9H,2-6H2,1H3 |
| Smiles | CCOC1CCC2N1C(=O)CC2 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients