rel-(R)-3-Acetyl-5-((R)-sec-butyl)-4-hydroxy-1H-pyrrol-2(5H)-one
PubChem CID: 145709976
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| Compound Synonyms | rel-(R)-3-Acetyl-5-((R)-sec-butyl)-4-hydroxy-1H-pyrrol-2(5H)-one, 73136-08-0 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,5R)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGMTUJFWROPELF-KWTLAKOMSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.836 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.555 |
| Compound Name | rel-(R)-3-Acetyl-5-((R)-sec-butyl)-4-hydroxy-1H-pyrrol-2(5H)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 197.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 197.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 197.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3105507999999997 |
| Inchi | InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6-/t5-,8-/m1/s1 |
| Smiles | CC[C@@H](C)[C@@H]1C(=O)/C(=C(\C)/O)/C(=O)N1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients