1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H17F3N2O4S — CID 114806142

IUPAC1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O4S/c1-8(2,3)14-20(18,19)15-5-4-9(6-15,7(16)17)10(11,12)13/h14H,4-6H2,1-3H3,(H,16,17)
InChIKeyPFAFPXZMIPWGHB-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.96
Rot. Bonds3

About 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114806142) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114806142
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O4S/c1-8(2,3)14-20(18,19)15-5-4-9(6-15,7(16)17)10(11,12)13/h14H,4-6H2,1-3H3,(H,16,17)
InChIKeyPFAFPXZMIPWGHB-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114806142) is 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)NS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PFAFPXZMIPWGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c1-8(2,3)14-20(18,19)15-5-4-9(6-15,7(16)17)10(11,12)13/h14H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114806142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).