3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID: 102892
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| Compound Synonyms | 5654-86-4, Cyclo(Pro-Leu), 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cyclo(leucyloprolyl), 3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, 3-isobutyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cyclo(leucylprolyl), 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione, Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, KQV8MY059B, EINECS 220-710-6, BRN 0085716, Cyclo(proline-leucine), UNII-KQV8MY059B, SCHEMBL168687, ACon0_000484, ACon1_000716, DTXSID40905040, CHEBI:228605, SZJNCZMRZAUNQT-UHFFFAOYSA-N, (3S-trans)-Hexahydro-3-isobutylpyrrolo(1,2-a)pyrazine-1,4-dione, HY-N8743, LBA23867, MSK15443, AKOS030530554, Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-isobutyl-, stereoisomer, FS-6951, Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, (3S-trans)-, NCGC00169428-01, FC165807, CS-0148997, EN300-9434147, 5-24-07-00347 (Beilstein Handbook Reference), BRD-A04763029-001-01-1, 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione, 3-(2-METHYLPROPYL)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE, Cyclo(Pro-Leu)Cyclo(leucyloprolyl), Cyclo(leucylprolyl), 3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Description | Production by microorganisms. Bitter component of sake and contributes to the flavour of beer. L,L-Cyclo(leucylprolyl) is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H18N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZJNCZMRZAUNQT-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.717 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.228 |
| Synonyms | 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cyclo-L-Leu-L-Pro, Cyclo(Leu-Pro), Cyclo(leucyl-prolyl), Cyclo(leucylprolyl), L,L-form, Gancidin W, L-Cyclo(Leu-Pro), L-Cyclo(leucyloprolyl), L-Leucyl-L-proline lactam, Maculosin 6 |
| Compound Name | 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9189173999999998 |
| Inchi | InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) |
| Smiles | CC(C)CC1C(=O)N2CCCC2C(=O)N1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients