methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate

C17H19NO5S — CID 138978564

IUPACmethyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OC)CC(=C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H19NO5S/c1-5-10-17(16(20)23-4)11-13(3)18(15(17)19)24(21,22)14-8-6-12(2)7-9-14/h5-9H,1,3,10-11H2,2,4H3
InChIKeyCZGMLWPUYHUHJG-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.17
Rot. Bonds5

About methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate

methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 138978564) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID138978564
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OC)CC(=C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H19NO5S/c1-5-10-17(16(20)23-4)11-13(3)18(15(17)19)24(21,22)14-8-6-12(2)7-9-14/h5-9H,1,3,10-11H2,2,4H3
InChIKeyCZGMLWPUYHUHJG-UHFFFAOYSA-N
XLogP2.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
dimethyl (2R,5R)-2-tert-butyl-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 134947219
dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate
CID 134947234
Methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 138978563
Ethyl 3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 138978565
ethyl (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate
CID 138978566
Tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
Ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 13024901
Dimethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 14933002
ethyl (5S)-1-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-ylpyrrolidine-3-carboxylate
CID 46946502
Ethyl 1-(benzenesulfonyl)-3-ethyl-2-oxopyrrolidine-3-carboxylate
CID 49788674
Methyl 3-methyl-1-[(4-methylphenyl)sulfonyl]-2-oxo-3-pyrrolidinecarboxylate
CID 56689747

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate (CID 138978564) is methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate is C=CCC1(C(=O)OC)CC(=C)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is CZGMLWPUYHUHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-5-10-17(16(20)23-4)11-13(3)18(15(17)19)24(21,22)14-8-6-12(2)7-9-14/h5-9H,1,3,10-11H2,2,4H3.
What are the key properties of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138978564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).