ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

C16H19NO5S — CID 138978565

IUPACethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESC=C1CC(C)(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-5-22-15(19)16(4)10-12(3)17(14(16)18)23(20,21)13-8-6-11(2)7-9-13/h6-9H,3,5,10H2,1-2,4H3
InChIKeyTUUIKZPJOAYDIX-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.00
Rot. Bonds4

About ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 138978565) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID138978565
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESC=C1CC(C)(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-5-22-15(19)16(4)10-12(3)17(14(16)18)23(20,21)13-8-6-11(2)7-9-13/h6-9H,3,5,10H2,1-2,4H3
InChIKeyTUUIKZPJOAYDIX-UHFFFAOYSA-N
XLogP2.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-ylidene]butanal
CID 11312837
dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 134947219
Methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 138978563
Methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
CID 138978564
ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate
CID 138978566
Ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate
CID 167766735
Ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 102325111
Propyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 140044478
2-Methylpropyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 140044479
Butyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 140044573
Tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
Ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 11844371

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (CID 138978565) is ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is C=C1CC(C)(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is TUUIKZPJOAYDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-5-22-15(19)16(4)10-12(3)17(14(16)18)23(20,21)13-8-6-11(2)7-9-13/h6-9H,3,5,10H2,1-2,4H3.
What are the key properties of ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 138978565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).