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

C21H21NO7S — CID 102129989

IUPACdimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO7S/c1-14-9-11-16(12-10-14)30(26,27)22-18(23)13-17(15-7-5-4-6-8-15)21(22,19(24)28-2)20(25)29-3/h4-12,17H,13H2,1-3H3/t17-/m1/s1
InChIKeyMREWKEMTWWWWAE-QGZVFWFLSA-N
MW431.47 g/mol
LogP1.78
Rot. Bonds5

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

dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate (PubChem CID 102129989) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
PubChem CID102129989
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Namedimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO7S/c1-14-9-11-16(12-10-14)30(26,27)22-18(23)13-17(15-7-5-4-6-8-15)21(22,19(24)28-2)20(25)29-3/h4-12,17H,13H2,1-3H3/t17-/m1/s1
InChIKeyMREWKEMTWWWWAE-QGZVFWFLSA-N
XLogP1.78
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.78
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

diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
dimethyl (3S,5S)-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate
CID 101797347
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
CID 102129993
3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
CID 134948142
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
Diethyl 3-hexyl-4-{[(4-methylphenyl)sulfonyl]amino}-5-oxo-2,2-pyrrolidinedicarboxylate
CID 9498043
ethyl (2S,3R,4R)-4-benzyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 118221060
Diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
CID 3633098
4-Benzyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylic acid
CID 9842477
Methyl 2-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decane-2-carboxylate
CID 11314547
1-(Benzenesulfonyl)-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 71328969

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate (CID 102129989) is dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is MREWKEMTWWWWAE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-14-9-11-16(12-10-14)30(26,27)22-18(23)13-17(15-7-5-4-6-8-15)21(22,19(24)28-2)20(25)29-3/h4-12,17H,13H2,1-3H3/t17-/m1/s1.
What are the key properties of dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate?
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102129989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).