3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

C11H12FNO5S2 — CID 120688227

IUPAC3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)cs1
InChIInChI=1S/C11H12FNO5S2/c1-20(17,18)8-4-7(5-19-8)9(14)13-3-2-11(12,6-13)10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyXBEHIJRNNNLDKM-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.79
Rot. Bonds3

About 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120688227) has the molecular formula C11H12FNO5S2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120688227
Molecular FormulaC11H12FNO5S2
Molecular Weight321.35 g/mol
Exact Mass321.01
IUPAC Name3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)cs1
InChIInChI=1S/C11H12FNO5S2/c1-20(17,18)8-4-7(5-19-8)9(14)13-3-2-11(12,6-13)10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyXBEHIJRNNNLDKM-UHFFFAOYSA-N
XLogP0.79
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-methylsulfonylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97414860
1-(Thiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708866
1-(5-Iodothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79684882
1-(4-Methylthiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79803047
3-Fluoro-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731705
1-(5-Bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258106
3-Fluoro-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258271
3-Fluoro-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259027
3-Fluoro-1-(5-sulfamoylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259509
3-Fluoro-1-[4-(thiophene-3-carbonylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119259588
3-Fluoro-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120202429
(3S,4S)-1-(thiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950143

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 120688227) is 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)cs1.
What is the InChIKey of 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XBEHIJRNNNLDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S2/c1-20(17,18)8-4-7(5-19-8)9(14)13-3-2-11(12,6-13)10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120688227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).