methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

C13H15NO5S — CID 3888009

IUPACmethyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO5S/c1-9-3-5-10(6-4-9)20(17,18)14-11(13(16)19-2)7-8-12(14)15/h3-6,11H,7-8H2,1-2H3
InChIKeyXFQDWAIQPTTZAF-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.85
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 3888009) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
PubChem CID3888009
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO5S/c1-9-3-5-10(6-4-9)20(17,18)14-11(13(16)19-2)7-8-12(14)15/h3-6,11H,7-8H2,1-2H3
InChIKeyXFQDWAIQPTTZAF-UHFFFAOYSA-N
XLogP0.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (CID 3888009) is methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XFQDWAIQPTTZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9-3-5-10(6-4-9)20(17,18)14-11(13(16)19-2)7-8-12(14)15/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3888009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).