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

C10H17F3N2O4S — CID 63709072

IUPAC1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O4S/c1-3-14(4-2)20(18,19)15-6-5-9(7-15,8(16)17)10(11,12)13/h3-7H2,1-2H3,(H,16,17)
InChIKeyVGJSHMLHGOWYMC-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.91
Rot. Bonds5

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

1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709072) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709072
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O4S/c1-3-14(4-2)20(18,19)15-6-5-9(7-15,8(16)17)10(11,12)13/h3-7H2,1-2H3,(H,16,17)
InChIKeyVGJSHMLHGOWYMC-UHFFFAOYSA-N
XLogP0.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Tert-butyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 178951391
1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-[2-(Diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227075
1-[2-(Dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 63148224
1-(2,2-Difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63148681
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177

Frequently Asked Questions

What is the IUPAC name of 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709072) is 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCN(CC)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VGJSHMLHGOWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c1-3-14(4-2)20(18,19)15-6-5-9(7-15,8(16)17)10(11,12)13/h3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).