dimethyl (4S)-4-methoxy-5-oxo-1H-pyrrole-2,4-dicarboxylate
PubChem CID: 162885662
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 90.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | dimethyl (4S)-4-methoxy-5-oxo-1H-pyrrole-2,4-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C9H11NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHKHEVBXNCFUTM-VIFPVBQESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.364 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.564 |
| Compound Name | dimethyl (4S)-4-methoxy-5-oxo-1H-pyrrole-2,4-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 229.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.059 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 229.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2333656 |
| Inchi | InChI=1S/C9H11NO6/c1-14-6(11)5-4-9(16-3,7(12)10-5)8(13)15-2/h4H,1-3H3,(H,10,12)/t9-/m0/s1 |
| Smiles | COC(=O)C1=C[C@](C(=O)N1)(C(=O)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients