dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate

C21H20ClNO7S — CID 102129991

IUPACdimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccc(Cl)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20ClNO7S/c1-13-4-10-16(11-5-13)31(27,28)23-18(24)12-17(14-6-8-15(22)9-7-14)21(23,19(25)29-2)20(26)30-3/h4-11,17H,12H2,1-3H3/t17-/m1/s1
InChIKeyBZSBCPBSOFUVCE-QGZVFWFLSA-N
MW465.91 g/mol
LogP2.44
Rot. Bonds5

About dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate

dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 102129991) has the molecular formula C21H20ClNO7S and a molecular weight of 465.91 g/mol. Its IUPAC name is dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID102129991
Molecular FormulaC21H20ClNO7S
Molecular Weight465.91 g/mol
Exact Mass465.06
IUPAC Namedimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccc(Cl)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20ClNO7S/c1-13-4-10-16(11-5-13)31(27,28)23-18(24)12-17(14-6-8-15(22)9-7-14)21(23,19(25)29-2)20(26)30-3/h4-11,17H,12H2,1-3H3/t17-/m1/s1
InChIKeyBZSBCPBSOFUVCE-QGZVFWFLSA-N
XLogP2.44
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

triethyl 3-(4-chlorophenyl)-5-fluoro-1-tosyl-1H-pyrrole-2,2,4(3H)-tricarboxylate
CID 139187022
triethyl 3-(4-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529412
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
CID 102129989
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
CID 102129993
ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 134948141
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139050405
ethyl (2S,3R)-3-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177563967
methyl (3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate
CID 20828590
methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate
CID 69351651
ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 118220982
(2R)-4-butyl-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 142919537
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate (CID 102129991) is dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccc(Cl)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is BZSBCPBSOFUVCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClNO7S/c1-13-4-10-16(11-5-13)31(27,28)23-18(24)12-17(14-6-8-15(22)9-7-14)21(23,19(25)29-2)20(26)30-3/h4-11,17H,12H2,1-3H3/t17-/m1/s1.
What are the key properties of dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 465.91 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102129991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).