methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate

C14H19NO3 — CID 11230419

IUPACmethyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(C2CCCC2)[nH]c(C=O)c1C(=O)OC
InChIInChI=1S/C14H19NO3/c1-3-10-12(14(17)18-2)11(8-16)15-13(10)9-6-4-5-7-9/h8-9,15H,3-7H2,1-2H3
InChIKeyBCWBKDOHCYZLOT-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.83
Rot. Bonds4

About methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate

methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate (PubChem CID 11230419) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
PubChem CID11230419
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(C2CCCC2)[nH]c(C=O)c1C(=O)OC
InChIInChI=1S/C14H19NO3/c1-3-10-12(14(17)18-2)11(8-16)15-13(10)9-6-4-5-7-9/h8-9,15H,3-7H2,1-2H3
InChIKeyBCWBKDOHCYZLOT-UHFFFAOYSA-N
XLogP2.83
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
CID 11311954
2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336
methyl 4-ethyl-2-formyl-5-pyridin-2-yl-1H-pyrrole-3-carboxylate
CID 89203213
methyl 2-cyclopentyl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91608960
methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate
CID 175395308
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde
CID 154688955
ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
CID 20969693
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
5-cyclopentyl-4-ethyl-1H-pyrazole-3-carboxylic acid
CID 105461886
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
methyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 58024646

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate (CID 11230419) is methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate is CCc1c(C2CCCC2)[nH]c(C=O)c1C(=O)OC.
What is the InChIKey of methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The InChIKey is BCWBKDOHCYZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-10-12(14(17)18-2)11(8-16)15-13(10)9-6-4-5-7-9/h8-9,15H,3-7H2,1-2H3.
What are the key properties of methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11230419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).