ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate

C16H23NO5 — CID 2397357

IUPACethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate
SMILESCCCCC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C16H23NO5/c1-5-7-8-13(19)22-9-12(18)15-10(3)14(11(4)17-15)16(20)21-6-2/h17H,5-9H2,1-4H3
InChIKeyZOJVDZJROMYUHY-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.72
Rot. Bonds8

About ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate (PubChem CID 2397357) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate
PubChem CID2397357
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate
SMILESCCCCC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C16H23NO5/c1-5-7-8-13(19)22-9-12(18)15-10(3)14(11(4)17-15)16(20)21-6-2/h17H,5-9H2,1-4H3
InChIKeyZOJVDZJROMYUHY-UHFFFAOYSA-N
XLogP2.72
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
2-tert-butyl 4-ethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 9965947
ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 258378
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] butanoate
CID 2563194

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate (CID 2397357) is ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate is CCCCC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ZOJVDZJROMYUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-7-8-13(19)22-9-12(18)15-10(3)14(11(4)17-15)16(20)21-6-2/h17H,5-9H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2397357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).