1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid

C13H17FN2O4S — CID 106977459

IUPAC1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-2-4-13(12(17)18)5-3-6-16(13)21(19,20)11-7-10(14)8-15-9-11/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyWKMPQQLLMKSZPS-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.63
Rot. Bonds5

About 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid

1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977459) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977459
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-2-4-13(12(17)18)5-3-6-16(13)21(19,20)11-7-10(14)8-15-9-11/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyWKMPQQLLMKSZPS-UHFFFAOYSA-N
XLogP1.63
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977394
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977418
1-(2-ethoxy-2-oxoethyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977413
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167787662
1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979027
2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid
CID 62824486

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106977459) is 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is WKMPQQLLMKSZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-2-4-13(12(17)18)5-3-6-16(13)21(19,20)11-7-10(14)8-15-9-11/h7-9H,2-6H2,1H3,(H,17,18).
What are the key properties of 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).