diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate

C14H19NO5 — CID 91392607

IUPACdiethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C(C)C
InChIInChI=1S/C14H19NO5/c1-5-19-13(17)11-9(7-16)15-12(10(11)8(3)4)14(18)20-6-2/h7-8,15H,5-6H2,1-4H3
InChIKeyWDNHHWKEBVHADL-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.30
Rot. Bonds6

About diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 91392607) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate
PubChem CID91392607
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namediethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C(C)C
InChIInChI=1S/C14H19NO5/c1-5-19-13(17)11-9(7-16)15-12(10(11)8(3)4)14(18)20-6-2/h7-8,15H,5-6H2,1-4H3
InChIKeyWDNHHWKEBVHADL-UHFFFAOYSA-N
XLogP2.30
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 4-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 10965427
ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143804811
3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
CID 54569391
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
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
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 5-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 14657234
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435

Frequently Asked Questions

What is the IUPAC name of diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate (CID 91392607) is diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C(C)C.
What is the InChIKey of diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WDNHHWKEBVHADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-19-13(17)11-9(7-16)15-12(10(11)8(3)4)14(18)20-6-2/h7-8,15H,5-6H2,1-4H3.
What are the key properties of diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 91392607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).