4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid

C12H18N2O6S — CID 107215988

IUPAC4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)cc1C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-7(2)14-4-8(3-9(14)12(17)18)21(19,20)13-5-10(15)11(16)6-13/h3-4,7,10-11,15-16H,5-6H2,1-2H3,(H,17,18)/t10-,11+
InChIKeyPZTVLMVSCNROPX-PHIMTYICSA-N
MW318.35 g/mol
LogP-0.51
Rot. Bonds4

About 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid

4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 107215988) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID107215988
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)cc1C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-7(2)14-4-8(3-9(14)12(17)18)21(19,20)13-5-10(15)11(16)6-13/h3-4,7,10-11,15-16H,5-6H2,1-2H3,(H,17,18)/t10-,11+
InChIKeyPZTVLMVSCNROPX-PHIMTYICSA-N
XLogP-0.51
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid with MolForge

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Related Compounds

4-(3-hydroxypyrrolidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62941698
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293
4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61402858
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-1-ethylpyrrole-2-carboxylic acid
CID 106668340
4-(4-methylpentylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61044010
4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644635
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 60890416
4-[2-hydroxypropyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62332568
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61206942

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid (CID 107215988) is 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)cc1C(=O)O.
What is the InChIKey of 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is PZTVLMVSCNROPX-PHIMTYICSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-7(2)14-4-8(3-9(14)12(17)18)21(19,20)13-5-10(15)11(16)6-13/h3-4,7,10-11,15-16H,5-6H2,1-2H3,(H,17,18)/t10-,11+.
What are the key properties of 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid?
4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107215988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).