1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H18F3NO4S — CID 106727539

IUPAC1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-2-6-20(18,19)7-5-15-4-3-10(8-15,9(16)17)11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeyDUYLHRVBQZGFOG-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.15
Rot. Bonds6

About 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106727539) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID106727539
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-2-6-20(18,19)7-5-15-4-3-10(8-15,9(16)17)11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeyDUYLHRVBQZGFOG-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708909
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(2-Ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709615
1-(3-Methoxy-3-oxopropyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709617
1-(2-Butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709776

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 106727539) is 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCS(=O)(=O)CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DUYLHRVBQZGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-2-6-20(18,19)7-5-15-4-3-10(8-15,9(16)17)11(12,13)14/h2-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106727539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).