5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid

C13H18N2O6S — CID 68703241

IUPAC5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C(=O)O)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C13H18N2O6S/c1-3-21-13(18)9-8(2)11(10(14-9)12(16)17)22(19,20)15-6-4-5-7-15/h14H,3-7H2,1-2H3,(H,16,17)
InChIKeyJAMNHVZAEWBMKD-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.98
Rot. Bonds5

About 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid

5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 68703241) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID68703241
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C(=O)O)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C13H18N2O6S/c1-3-21-13(18)9-8(2)11(10(14-9)12(16)17)22(19,20)15-6-4-5-7-15/h14H,3-7H2,1-2H3,(H,16,17)
InChIKeyJAMNHVZAEWBMKD-UHFFFAOYSA-N
XLogP0.98
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119961813
ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 53025956
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
CID 53005299
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059292
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059252
ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154858542
4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508586
2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501908

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid (CID 68703241) is 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid is CCOC(=O)c1[nH]c(C(=O)O)c(S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JAMNHVZAEWBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-3-21-13(18)9-8(2)11(10(14-9)12(16)17)22(19,20)15-6-4-5-7-15/h14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid?
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68703241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).