1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H15NO5S — CID 168691075

IUPAC1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO5S/c1-8-3-4-10(20(2,18)19)6-11(8)14-7-9(13(16)17)5-12(14)15/h3-4,6,9H,5,7H2,1-2H3,(H,16,17)
InChIKeyZAAVFVUNHNHNKP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.84
Rot. Bonds3

About 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691075) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691075
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO5S/c1-8-3-4-10(20(2,18)19)6-11(8)14-7-9(13(16)17)5-12(14)15/h3-4,6,9H,5,7H2,1-2H3,(H,16,17)
InChIKeyZAAVFVUNHNHNKP-UHFFFAOYSA-N
XLogP0.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168507831
4-ethenyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684826
4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168659855
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
1-[2-methyl-5-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690553
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
1-(2,5-dimethylphenyl)-5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 17151831
(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95211055

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691075) is 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(S(C)(=O)=O)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZAAVFVUNHNHNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8-3-4-10(20(2,18)19)6-11(8)14-7-9(13(16)17)5-12(14)15/h3-4,6,9H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).