diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

C16H23NO6 — CID 2123496

IUPACdiethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCC(=O)OCc1[nH]c(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C16H23NO6/c1-5-8-12(18)23-9-11-13(15(19)21-6-2)10(4)14(17-11)16(20)22-7-3/h17H,5-9H2,1-4H3
InChIKeyYGIXQJFTSAIZMJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.52
Rot. Bonds8

About diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2123496) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2123496
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namediethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCC(=O)OCc1[nH]c(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C16H23NO6/c1-5-8-12(18)23-9-11-13(15(19)21-6-2)10(4)14(17-11)16(20)22-7-3/h17H,5-9H2,1-4H3
InChIKeyYGIXQJFTSAIZMJ-UHFFFAOYSA-N
XLogP2.52
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
dimethyl 1-[[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl]triazole-4,5-dicarboxylate
CID 134909935
diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2402550
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3934324
diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride
CID 43001087
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 45053183
diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 98215372
ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 171978716
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 2123496) is diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCCC(=O)OCc1[nH]c(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is YGIXQJFTSAIZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-8-12(18)23-9-11-13(15(19)21-6-2)10(4)14(17-11)16(20)22-7-3/h17H,5-9H2,1-4H3.
What are the key properties of diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2123496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).