1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid

C12H18N2O5S — CID 107215224

IUPAC1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCC[C@@H]2CO)cc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-13-7-10(6-11(13)12(16)17)20(18,19)14-5-3-4-9(14)8-15/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyXRSXYBAPUSVQMX-SECBINFHSA-N
MW302.35 g/mol
LogP0.35
Rot. Bonds5

About 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid

1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid (PubChem CID 107215224) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
PubChem CID107215224
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCC[C@@H]2CO)cc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-13-7-10(6-11(13)12(16)17)20(18,19)14-5-3-4-9(14)8-15/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyXRSXYBAPUSVQMX-SECBINFHSA-N
XLogP0.35
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
CID 61409191
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
CID 107215322
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-1-ethylpyrrole-2-carboxylic acid
CID 106668340
1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 106019286
1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 61405035
4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid
CID 43644200
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60952181

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid (CID 107215224) is 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)N2CCC[C@@H]2CO)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
The InChIKey is XRSXYBAPUSVQMX-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-13-7-10(6-11(13)12(16)17)20(18,19)14-5-3-4-9(14)8-15/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107215224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).