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

C8H13F3N2O4S — CID 55226879

IUPAC1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O4S/c1-12(2)18(16,17)13-4-3-7(5-13,6(14)15)8(9,10)11/h3-5H2,1-2H3,(H,14,15)
InChIKeyOUVDGRDSBYXXGE-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.13
Rot. Bonds3

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

1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226879) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226879
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O4S/c1-12(2)18(16,17)13-4-3-7(5-13,6(14)15)8(9,10)11/h3-5H2,1-2H3,(H,14,15)
InChIKeyOUVDGRDSBYXXGE-UHFFFAOYSA-N
XLogP0.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708735
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-[2-(Diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227075
1-[2-(Dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 63148224
1-(2,2-Difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63148681
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226879) is 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OUVDGRDSBYXXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c1-12(2)18(16,17)13-4-3-7(5-13,6(14)15)8(9,10)11/h3-5H2,1-2H3,(H,14,15).
What are the key properties of 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 290.26 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 1-(dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).