1H-Pyrrole-1-butanoic acid, 2-formyl-5-(methoxymethyl)-, methyl ester
PubChem CID: 10911621
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| Compound Synonyms | 550348-26-0, 1H-Pyrrole-1-butanoic acid, 2-formyl-5-(methoxymethyl)-, methyl ester, CHEMBL352400, DTXSID90448119 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C12H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLRBRYWTMDPGLK-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 1H-Pyrrole-1-butanoic acid, 2-formyl-5-(methoxymethyl)-, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 239.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 239.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1769272588235289 |
| Inchi | InChI=1S/C12H17NO4/c1-16-9-11-6-5-10(8-14)13(11)7-3-4-12(15)17-2/h5-6,8H,3-4,7,9H2,1-2H3 |
| Smiles | COCC1=CC=C(N1CCCC(=O)OC)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients