1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

C13H16FNO5S — CID 79371015

IUPAC1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2C)cc1F
InChIInChI=1S/C13H16FNO5S/c1-8-10(13(16)17)5-6-15(8)21(18,19)9-3-4-12(20-2)11(14)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyOHNUYRRFLCJFKA-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371015) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371015
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2C)cc1F
InChIInChI=1S/C13H16FNO5S/c1-8-10(13(16)17)5-6-15(8)21(18,19)9-3-4-12(20-2)11(14)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyOHNUYRRFLCJFKA-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (CID 79371015) is 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OHNUYRRFLCJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-10(13(16)17)5-6-15(8)21(18,19)9-3-4-12(20-2)11(14)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).