| CAS Number | 37013-86-8 |
| Catalog Number | AG007CGD(AGN-PC-0JWNBL) |
| Chemical Name | 1H-Pyrrole-2-carboxylic acid, 4-acetyl-3-ethyl-5-methyl-, ethyl ester |
| IUPAC Name | ethyl 4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate |
| InChI | InChI=1S/C12H17NO3/c1-5-9-10(8(4)14)7(3)13-11(9)12(15)16-6-2/h13H,5-6H2,1-4H3 |
| InChI Key | HVEPFPDHFZUVDC-UHFFFAOYSA-N |
| MDL Number | MFCD00034388 |
| Molecular Formula | C12H17NO3 |
| Molecular Weight | 223.2683 |
| SMILES | CCOC(=O)c1[nH]c(c(c1CC)C(=O)C)C |
| Synonyms | ethyl 4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate,
37013-86-8,
AC1LGVB7,
SCHEMBL8204552,
CTK1B5943,
DTXSID60356636,
ZINC348144,
STK529699,
1H-Pyrrole-2-carboxylic acid, 4-acetyl-3-ethyl-5-methyl-, ethyl ester,
AKOS000511111,
MCULE-8219791293,
C-0051,
ethyl 4-acetyl-3-ethyl-5-methylpyrrole-2-carboxylate,
ETHYL 4-ACETYL-3-ETHYL-5-METHYL-2-PYRROLECARBOXYLATE,
C12H17NO3,
CID827599,
ZINC00348144,
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| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.272g/mol |
| Monoisotopic Mass | 223.121g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 59.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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