(3S,6S)-3-benzyl-6-[(2S)-butan-2-yl]piperazine-2,5-dione
PubChem CID: 101129992
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| Topological Polar Surface Area | 58.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,6S)-3-benzyl-6-[(2S)-butan-2-yl]piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H20N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLAZKCMOQNUBTK-DRZSPHRISA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.617 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.728 |
| Compound Name | (3S,6S)-3-benzyl-6-[(2S)-butan-2-yl]piperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.152 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3452736105263154 |
| Inchi | InChI=1S/C15H20N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,16,19)(H,17,18)/t10-,12-,13-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2 |
| 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