dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate

C23H25NO6S — CID 102218557

IUPACdimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO6S/c1-5-18-15-23(21(25)29-3,22(26)30-4)20(17-9-7-6-8-10-17)24(18)31(27,28)19-13-11-16(2)12-14-19/h5-14,18,20H,1,15H2,2-4H3
InChIKeyKLLOZGLKKSWUQC-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.02
Rot. Bonds6

About dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate

dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate (PubChem CID 102218557) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
PubChem CID102218557
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Namedimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO6S/c1-5-18-15-23(21(25)29-3,22(26)30-4)20(17-9-7-6-8-10-17)24(18)31(27,28)19-13-11-16(2)12-14-19/h5-14,18,20H,1,15H2,2-4H3
InChIKeyKLLOZGLKKSWUQC-UHFFFAOYSA-N
XLogP3.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
CID 177407963
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate (CID 102218557) is dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The InChIKey is KLLOZGLKKSWUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-5-18-15-23(21(25)29-3,22(26)30-4)20(17-9-7-6-8-10-17)24(18)31(27,28)19-13-11-16(2)12-14-19/h5-14,18,20H,1,15H2,2-4H3.
What are the key properties of dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate?
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate has a molecular weight of 443.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 102218557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).