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

C9H15F3N2O4S — CID 114806138

IUPAC1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCNS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O4S/c1-2-4-13-19(17,18)14-5-3-8(6-14,7(15)16)9(10,11)12/h13H,2-6H2,1H3,(H,15,16)
InChIKeyOEMUNLGTOLLUAR-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.57
Rot. Bonds5

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

1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114806138) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114806138
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCNS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O4S/c1-2-4-13-19(17,18)14-5-3-8(6-14,7(15)16)9(10,11)12/h13H,2-6H2,1H3,(H,15,16)
InChIKeyOEMUNLGTOLLUAR-UHFFFAOYSA-N
XLogP0.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114806138) is 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCNS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OEMUNLGTOLLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-2-4-13-19(17,18)14-5-3-8(6-14,7(15)16)9(10,11)12/h13H,2-6H2,1H3,(H,15,16).
What are the key properties of 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114806138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).