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

C9H15F3N2O4S — CID 114806077

IUPAC3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O4S/c1-2-8(7(15)16)3-4-14(6-8)19(17,18)13-5-9(10,11)12/h13H,2-6H2,1H3,(H,15,16)
InChIKeyWHPTWZSPNKRUHA-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.57
Rot. Bonds5

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

3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 114806077) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
PubChem CID114806077
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O4S/c1-2-8(7(15)16)3-4-14(6-8)19(17,18)13-5-9(10,11)12/h13H,2-6H2,1H3,(H,15,16)
InChIKeyWHPTWZSPNKRUHA-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 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid (CID 114806077) is 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WHPTWZSPNKRUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-2-8(7(15)16)3-4-14(6-8)19(17,18)13-5-9(10,11)12/h13H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)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 3-ethyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114806077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).