1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid

C13H15F2NO4S — CID 63149274

IUPAC1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H15F2NO4S/c1-2-13(12(17)18)5-6-16(8-13)21(19,20)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyRUKNIKVQHJQGII-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.84
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid

1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63149274) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63149274
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H15F2NO4S/c1-2-13(12(17)18)5-6-16(8-13)21(19,20)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyRUKNIKVQHJQGII-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 63125722
(3R)-1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 124956354
1-(3,4-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 118741464
3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
CID 63149488
1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
CID 63149283
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149537
3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 55167113
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55165191

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid (CID 63149274) is 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is RUKNIKVQHJQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-2-13(12(17)18)5-6-16(8-13)21(19,20)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid?
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).