ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate

C18H23NO5S — CID 138978566

IUPACethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate
SMILESCC/C=C1/CC(C)(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO5S/c1-5-7-14-12-18(4,17(21)24-6-2)16(20)19(14)25(22,23)15-10-8-13(3)9-11-15/h7-11H,5-6,12H2,1-4H3/b14-7-
InChIKeyWTZQIVBPQWLZSZ-AUWJEWJLSA-N
MW365.45 g/mol
LogP2.78
Rot. Bonds5

About ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate

ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate (PubChem CID 138978566) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate
PubChem CID138978566
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate
SMILESCC/C=C1/CC(C)(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO5S/c1-5-7-14-12-18(4,17(21)24-6-2)16(20)19(14)25(22,23)15-10-8-13(3)9-11-15/h7-11H,5-6,12H2,1-4H3/b14-7-
InChIKeyWTZQIVBPQWLZSZ-AUWJEWJLSA-N
XLogP2.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.78
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 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 138978565
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 (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate?
The IUPAC name of ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate (CID 138978566) is ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate is CC/C=C1/CC(C)(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate?
The InChIKey is WTZQIVBPQWLZSZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-5-7-14-12-18(4,17(21)24-6-2)16(20)19(14)25(22,23)15-10-8-13(3)9-11-15/h7-11H,5-6,12H2,1-4H3/b14-7-.
What are the key properties of ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate?
ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate is sourced from PubChem (CID 138978566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).