1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H19F3N2O4S — CID 63709431

IUPAC1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O4S/c1-3-4-6-15(2)21(19,20)16-7-5-10(8-16,9(17)18)11(12,13)14/h3-8H2,1-2H3,(H,17,18)
InChIKeyPMVIXQGZJNEYSS-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.30
Rot. Bonds6

About 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709431) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709431
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Name1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O4S/c1-3-4-6-15(2)21(19,20)16-7-5-10(8-16,9(17)18)11(12,13)14/h3-8H2,1-2H3,(H,17,18)
InChIKeyPMVIXQGZJNEYSS-UHFFFAOYSA-N
XLogP1.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.30
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-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709431) is 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMVIXQGZJNEYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-3-4-6-15(2)21(19,20)16-7-5-10(8-16,9(17)18)11(12,13)14/h3-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).