[(2R)-2-(3,5-dihydroxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID: 11066790
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-(3,5-dihydroxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C14H16N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNUUELXEOOURSN-GCZXYKMCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R)-2-(3,5-dihydroxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 308.101 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9280798181818177 |
| Inchi | InChI=1S/C14H16N2O6/c17-10-6-11(18)16(12(10)19)13-8(3-5-21-13)7-22-14(20)9-2-1-4-15-9/h1-4,10-11,13,15,17-18H,5-7H2/t10?,11?,13-/m1/s1 |
| Smiles | C1C=C([C@@H](O1)N2C(CC(C2=O)O)O)COC(=O)C3=CC=CN3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients