ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate

C18H21NO3 — CID 88945946

IUPACethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C=O)n(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C18H21NO3/c1-4-22-18(21)16-10-15(12-20)19(17(16)13(2)3)11-14-8-6-5-7-9-14/h5-10,12-13H,4,11H2,1-3H3
InChIKeyWQGAOLHWYNHICV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.65
Rot. Bonds6

About ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate

ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate (PubChem CID 88945946) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
PubChem CID88945946
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C=O)n(Cc2ccccc2)c1C(C)C
InChIInChI=1S/C18H21NO3/c1-4-22-18(21)16-10-15(12-20)19(17(16)13(2)3)11-14-8-6-5-7-9-14/h5-10,12-13H,4,11H2,1-3H3
InChIKeyWQGAOLHWYNHICV-UHFFFAOYSA-N
XLogP3.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 139687280
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
CID 71506551
CID 71506352
CID 71506352
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 86653108
ethyl 5-formyl-1-propyl-2-sulfanylpyrrole-3-carboxylate
CID 143768112
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate (CID 88945946) is ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate is CCOC(=O)c1cc(C=O)n(Cc2ccccc2)c1C(C)C.
What is the InChIKey of ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is WQGAOLHWYNHICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-22-18(21)16-10-15(12-20)19(17(16)13(2)3)11-14-8-6-5-7-9-14/h5-10,12-13H,4,11H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate?
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 88945946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).