dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

C23H24BrNO6S — CID 71681259

IUPACdimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24BrNO6S/c1-5-18-14-23(21(26)30-3,22(27)31-4)20(16-8-10-17(24)11-9-16)25(18)32(28,29)19-12-6-15(2)7-13-19/h5-13,18,20H,1,14H2,2-4H3/t18-,20+/m0/s1
InChIKeyILRYIECIWSGEFQ-AZUAARDMSA-N
MW522.42 g/mol
LogP3.78
Rot. Bonds6

About dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (PubChem CID 71681259) has the molecular formula C23H24BrNO6S and a molecular weight of 522.42 g/mol. Its IUPAC name is dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
PubChem CID71681259
Molecular FormulaC23H24BrNO6S
Molecular Weight522.42 g/mol
Exact Mass521.05
IUPAC Namedimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24BrNO6S/c1-5-18-14-23(21(26)30-3,22(27)31-4)20(16-8-10-17(24)11-9-16)25(18)32(28,29)19-12-6-15(2)7-13-19/h5-13,18,20H,1,14H2,2-4H3/t18-,20+/m0/s1
InChIKeyILRYIECIWSGEFQ-AZUAARDMSA-N
XLogP3.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.42
LogP ≤ 53.78
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-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610146
rel-(2R,3R,4S,5R)-2-(4-Bromophenyl)-4-(hexylthio)-1-((4-methylphenyl)sulfonyl)-5-propyl-3-pyrrolidinecarboxylic acid
CID 25141083
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-4-(hexylthio)-1-tosylpyrrolidine-3-carboxylic acid
CID 25141084
(2S,5S)-2-(4-bromophenyl)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263563
(2S,5R)-2-(4-bromophenyl)-5-butyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263564
(2S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263565
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
Ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanyl-5-propylpyrrolidine-3-carboxylic acid
CID 44625944
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 44625945
(2R,3R,4S,5R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360983
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-hexyl-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58361030

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (CID 71681259) is dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The InChIKey is ILRYIECIWSGEFQ-AZUAARDMSA-N. The full InChI is InChI=1S/C23H24BrNO6S/c1-5-18-14-23(21(26)30-3,22(27)31-4)20(16-8-10-17(24)11-9-16)25(18)32(28,29)19-12-6-15(2)7-13-19/h5-13,18,20H,1,14H2,2-4H3/t18-,20+/m0/s1.
What are the key properties of dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate has a molecular weight of 522.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2-(4-bromophenyl)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 71681259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).