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

C8H11F3N2O6S — CID 114462672

IUPAC1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O6S/c1-19-6(16)12-20(17,18)13-3-2-7(4-13,5(14)15)8(9,10)11/h2-4H2,1H3,(H,12,16)(H,14,15)
InChIKeyJXMGSLSLSHXQMR-UHFFFAOYSA-N
MW320.25 g/mol
LogP-0.07
Rot. Bonds3

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

1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114462672) has the molecular formula C8H11F3N2O6S and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114462672
Molecular FormulaC8H11F3N2O6S
Molecular Weight320.25 g/mol
Exact Mass320.03
IUPAC Name1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2O6S/c1-19-6(16)12-20(17,18)13-3-2-7(4-13,5(14)15)8(9,10)11/h2-4H2,1H3,(H,12,16)(H,14,15)
InChIKeyJXMGSLSLSHXQMR-UHFFFAOYSA-N
XLogP-0.07
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-0.07
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-[Methyl(propan-2-yl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710526
1-(Propan-2-ylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 113636802
4-Methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 113636803
Methyl 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylate
CID 113637504
(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114085518
1-(Ethoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 114462671
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

Frequently Asked Questions

What is the IUPAC name of 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114462672) is 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JXMGSLSLSHXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O6S/c1-19-6(16)12-20(17,18)13-3-2-7(4-13,5(14)15)8(9,10)11/h2-4H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.25 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxycarbonylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114462672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).