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

C9H13F3N2O6S — CID 114462671

IUPAC1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O6S/c1-2-20-7(17)13-21(18,19)14-4-3-8(5-14,6(15)16)9(10,11)12/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyFTKQVCDRSWRTKL-UHFFFAOYSA-N
MW334.27 g/mol
LogP0.32
Rot. Bonds4

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

1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114462671) has the molecular formula C9H13F3N2O6S and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114462671
Molecular FormulaC9H13F3N2O6S
Molecular Weight334.27 g/mol
Exact Mass334.04
IUPAC Name1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O6S/c1-2-20-7(17)13-21(18,19)14-4-3-8(5-14,6(15)16)9(10,11)12/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyFTKQVCDRSWRTKL-UHFFFAOYSA-N
XLogP0.32
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-(Diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709072
1-[Butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709431
1-(Propan-2-ylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 113636802
1-(Methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114462672
3-Methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114806071
3-Ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114806077
1-(Propylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114806138
1-(Methylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114806139
1-(2,2,2-Trifluoroethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114806140
1-(Ethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114806141
1-(Tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114806142

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114462671) is 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOC(=O)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FTKQVCDRSWRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O6S/c1-2-20-7(17)13-21(18,19)14-4-3-8(5-14,6(15)16)9(10,11)12/h2-5H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114462671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).