dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate

C16H19NO7S — CID 102129986

IUPACdimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO7S/c1-10-5-7-12(8-6-10)25(21,22)17-13(18)9-11(2)16(17,14(19)23-3)15(20)24-4/h5-8,11H,9H2,1-4H3/t11-/m0/s1
InChIKeyIMKQEWIFOFUANR-NSHDSACASA-N
MW369.40 g/mol
LogP0.64
Rot. Bonds4

About dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate

dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 102129986) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID102129986
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namedimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO7S/c1-10-5-7-12(8-6-10)25(21,22)17-13(18)9-11(2)16(17,14(19)23-3)15(20)24-4/h5-8,11H,9H2,1-4H3/t11-/m0/s1
InChIKeyIMKQEWIFOFUANR-NSHDSACASA-N
XLogP0.64
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177405996
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922
methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
CID 101128452
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
CID 177434573
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid
CID 69083880

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate (CID 102129986) is dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is IMKQEWIFOFUANR-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO7S/c1-10-5-7-12(8-6-10)25(21,22)17-13(18)9-11(2)16(17,14(19)23-3)15(20)24-4/h5-8,11H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate?
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 369.40 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102129986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).