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

C14H15NO5S — CID 138978563

IUPACmethyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESC=C1CC(C(=O)OC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)21(18,19)15-10(2)8-12(13(15)16)14(17)20-3/h4-7,12H,2,8H2,1,3H3
InChIKeyDSMCVIVOBQTESS-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.22
Rot. Bonds3

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

methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 138978563) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID138978563
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namemethyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESC=C1CC(C(=O)OC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)21(18,19)15-10(2)8-12(13(15)16)14(17)20-3/h4-7,12H,2,8H2,1,3H3
InChIKeyDSMCVIVOBQTESS-UHFFFAOYSA-N
XLogP1.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.22
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
5-Methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 122377607
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 (5Z)-3-methyl-1-(4-methylphenyl)sulfonyl-2-oxo-5-propylidenepyrrolidine-3-carboxylate
CID 138978566
Methyl 1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305529
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305578
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
methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 11347460

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (CID 138978563) is methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is C=C1CC(C(=O)OC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is DSMCVIVOBQTESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)21(18,19)15-10(2)8-12(13(15)16)14(17)20-3/h4-7,12H,2,8H2,1,3H3.
What are the key properties of methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
methyl 5-methylidene-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.22, 3 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-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 138978563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).