dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate

C25H27NO6S — CID 134947234

IUPACdimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO6S/c1-5-20-17-25(23(27)31-3,24(28)32-4)22(16-13-19-9-7-6-8-10-19)26(20)33(29,30)21-14-11-18(2)12-15-21/h5-16,20,22H,1,17H2,2-4H3/b16-13+/t20-,22+/m0/s1
InChIKeyVINUVMWSBAIMHD-ZTKAZNOESA-N
MW469.56 g/mol
LogP3.36
Rot. Bonds7

About dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate

dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate (PubChem CID 134947234) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate
PubChem CID134947234
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Namedimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO6S/c1-5-20-17-25(23(27)31-3,24(28)32-4)22(16-13-19-9-7-6-8-10-19)26(20)33(29,30)21-14-11-18(2)12-15-21/h5-16,20,22H,1,17H2,2-4H3/b16-13+/t20-,22+/m0/s1
InChIKeyVINUVMWSBAIMHD-ZTKAZNOESA-N
XLogP3.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.36
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

methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384071
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 102527736
dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate
CID 53384268
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(4,4-dimethyl-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217636
Methyl 2-(7-oxo-6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217687
Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217699

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate (CID 134947234) is dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate?
The InChIKey is VINUVMWSBAIMHD-ZTKAZNOESA-N. The full InChI is InChI=1S/C25H27NO6S/c1-5-20-17-25(23(27)31-3,24(28)32-4)22(16-13-19-9-7-6-8-10-19)26(20)33(29,30)21-14-11-18(2)12-15-21/h5-16,20,22H,1,17H2,2-4H3/b16-13+/t20-,22+/m0/s1.
What are the key properties of dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate?
dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-5-ethenyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 134947234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).