4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid

C13H20N2O5S — CID 107215322

IUPAC4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)N2CCC[C@H]2CO)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-5-14-8-11(7-12(14)13(17)18)21(19,20)15-6-3-4-10(15)9-16/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyTXHYKRYIXPHTRA-JTQLQIEISA-N
MW316.38 g/mol
LogP0.74
Rot. Bonds6

About 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid

4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid (PubChem CID 107215322) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
PubChem CID107215322
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)N2CCC[C@H]2CO)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-5-14-8-11(7-12(14)13(17)18)21(19,20)15-6-3-4-10(15)9-16/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyTXHYKRYIXPHTRA-JTQLQIEISA-N
XLogP0.74
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.74
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
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 107215224
4-(2-methylpiperidin-1-yl)sulfonyl-1-propylpyrrole-2-carboxylic acid
CID 43644200
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 60952035
(4-chloro-1-propylpyrrol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261068
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 106019286
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid (CID 107215322) is 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid is CCCn1cc(S(=O)(=O)N2CCC[C@H]2CO)cc1C(=O)O.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid?
The InChIKey is TXHYKRYIXPHTRA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-2-5-14-8-11(7-12(14)13(17)18)21(19,20)15-6-3-4-10(15)9-16/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid?
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107215322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).