1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO6S — CID 63709257

IUPAC1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO6S/c1-2-20-7(15)5-21(18,19)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyDJSAJRUEURVTAK-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.22
Rot. Bonds5

About 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709257) has the molecular formula C10H14F3NO6S and a molecular weight of 333.28 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709257
Molecular FormulaC10H14F3NO6S
Molecular Weight333.28 g/mol
Exact Mass333.05
IUPAC Name1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)CS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO6S/c1-2-20-7(15)5-21(18,19)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyDJSAJRUEURVTAK-UHFFFAOYSA-N
XLogP0.22
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(2,2,3,3,3-Pentafluoropropoxy)ethylsulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 141939946
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
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-(Difluoromethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708541
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709257) is 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOC(=O)CS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DJSAJRUEURVTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO6S/c1-2-20-7(15)5-21(18,19)14-4-3-9(6-14,8(16)17)10(11,12)13/h2-6H2,1H3,(H,16,17).
What are the key properties of 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.28 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).