3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid

C10H17F3N2O4S — CID 106982852

IUPAC3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(S(=O)(=O)NCC(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O4S/c1-7(2)9(8(16)17)3-4-15(6-9)20(18,19)14-5-10(11,12)13/h7,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyZGNKZJWSZGOKTN-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.82
Rot. Bonds5

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

3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 106982852) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
PubChem CID106982852
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(S(=O)(=O)NCC(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O4S/c1-7(2)9(8(16)17)3-4-15(6-9)20(18,19)14-5-10(11,12)13/h7,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyZGNKZJWSZGOKTN-UHFFFAOYSA-N
XLogP0.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid (CID 106982852) is 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(S(=O)(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZGNKZJWSZGOKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c1-7(2)9(8(16)17)3-4-15(6-9)20(18,19)14-5-10(11,12)13/h7,14H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).