3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid

C8H13F3N2O4S — CID 102776359

IUPAC3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)NCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c1-5-2-3-13(6(5)7(14)15)18(16,17)12-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H,14,15)
InChIKeyIUXHXVKZNSEEGP-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.18
Rot. Bonds4

About 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102776359) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid
PubChem CID102776359
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)NCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c1-5-2-3-13(6(5)7(14)15)18(16,17)12-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H,14,15)
InChIKeyIUXHXVKZNSEEGP-UHFFFAOYSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid (CID 102776359) is 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid is CC1CCN(S(=O)(=O)NCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IUXHXVKZNSEEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c1-5-2-3-13(6(5)7(14)15)18(16,17)12-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 290.26 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).