1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

C13H15F2NO4S — CID 83059045

IUPAC1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO4S/c1-2-13(12(17)18)6-3-7-16(13)21(19,20)11-8-9(14)4-5-10(11)15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyPRZZKELTJLJJNU-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.98
Rot. Bonds4

About 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83059045) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83059045
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO4S/c1-2-13(12(17)18)6-3-7-16(13)21(19,20)11-8-9(14)4-5-10(11)15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyPRZZKELTJLJJNU-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (CID 83059045) is 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is PRZZKELTJLJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-2-13(12(17)18)6-3-7-16(13)21(19,20)11-8-9(14)4-5-10(11)15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83059045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).