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

C11H18F3NO4S — CID 65097783

IUPAC1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-2-20(18,19)7-3-5-15-6-4-10(8-15,9(16)17)11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeyUZWKVYBWQXKBRB-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.15
Rot. Bonds6

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

1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65097783) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65097783
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-2-20(18,19)7-3-5-15-6-4-10(8-15,9(16)17)11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeyUZWKVYBWQXKBRB-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65097783) is 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)CCCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UZWKVYBWQXKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-2-20(18,19)7-3-5-15-6-4-10(8-15,9(16)17)11(12,13)14/h2-8H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-ethylsulfonylpropyl)-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-(3-ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65097783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).