1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H16FNO4S — CID 63721388

IUPAC1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(S(=O)(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C13H16FNO4S/c1-8-3-4-11(14)12(5-8)20(18,19)15-6-9(2)10(7-15)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)
InChIKeyXANZFNFJFJLTRR-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.48
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721388) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721388
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(S(=O)(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C13H16FNO4S/c1-8-3-4-11(14)12(5-8)20(18,19)15-6-9(2)10(7-15)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)
InChIKeyXANZFNFJFJLTRR-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103860
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
CID 104975157

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 63721388) is 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(F)c(S(=O)(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XANZFNFJFJLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8-3-4-11(14)12(5-8)20(18,19)15-6-9(2)10(7-15)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).