ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

C16H21NO5S — CID 13024901

IUPACethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H21NO5S/c1-5-22-15(19)13-10-16(3,4)17(14(13)18)23(20,21)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3
InChIKeyVIBNOWWXOPMYMV-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.87
Rot. Bonds4

About ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 13024901) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID13024901
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H21NO5S/c1-5-22-15(19)13-10-16(3,4)17(14(13)18)23(20,21)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3
InChIKeyVIBNOWWXOPMYMV-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-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

Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
tert-butyl (3S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 101748388
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
CID 102129993
ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
CID 134866716
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
3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
CID 134948142
Ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135034255
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (CID 13024901) is ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is VIBNOWWXOPMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-5-22-15(19)13-10-16(3,4)17(14(13)18)23(20,21)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3.
What are the key properties of ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 13024901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).