1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C8H12F3NO4S — CID 63710166

IUPAC1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c1-2-17(15,16)12-4-3-7(5-12,6(13)14)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyJHWQLPYBHHYBOO-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.68
Rot. Bonds3

About 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710166) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710166
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c1-2-17(15,16)12-4-3-7(5-12,6(13)14)8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyJHWQLPYBHHYBOO-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
1-(Difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63149328
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710166) is 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JHWQLPYBHHYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-2-17(15,16)12-4-3-7(5-12,6(13)14)8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).