2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid

C7H11F2NO4S — CID 127019817

IUPAC2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C7H11F2NO4S/c1-5(6(11)12)15(13,14)10-3-2-7(8,9)4-10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyKFEMTBLNGDYANY-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.13
Rot. Bonds3

About 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid

2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid (PubChem CID 127019817) has the molecular formula C7H11F2NO4S and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid
PubChem CID127019817
Molecular FormulaC7H11F2NO4S
Molecular Weight243.23 g/mol
Exact Mass243.04
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C7H11F2NO4S/c1-5(6(11)12)15(13,14)10-3-2-7(8,9)4-10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyKFEMTBLNGDYANY-UHFFFAOYSA-N
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Pyrrolidine-1-sulfonyl)butanoic acid
CID 28513434
2-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methylpropanoic acid
CID 59267893
2-(3-Fluoropyrrolidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 68782163
2-Butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 87968264
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962
3-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60891739
3-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951175
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951431

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid (CID 127019817) is 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid?
The InChIKey is KFEMTBLNGDYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO4S/c1-5(6(11)12)15(13,14)10-3-2-7(8,9)4-10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid?
2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid has a molecular weight of 243.23 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 127019817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).