diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate

C31H33NO7S — CID 138975475

IUPACdiethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C[C@@]12OCc1ccccc12
InChIInChI=1S/C31H33NO7S/c1-5-37-28(33)31(29(34)38-6-2)30(26-10-8-7-9-24(26)20-39-30)19-27(23-15-11-21(3)12-16-23)32(31)40(35,36)25-17-13-22(4)14-18-25/h7-18,27H,5-6,19-20H2,1-4H3/t27-,30+/m1/s1
InChIKeyMQTBLHSGKCYVFR-OFSOJUDTSA-N
MW563.67 g/mol
LogP4.73
Rot. Bonds7

About diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate

diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 138975475) has the molecular formula C31H33NO7S and a molecular weight of 563.67 g/mol. Its IUPAC name is diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
PubChem CID138975475
Molecular FormulaC31H33NO7S
Molecular Weight563.67 g/mol
Exact Mass563.20
IUPAC Namediethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C[C@@]12OCc1ccccc12
InChIInChI=1S/C31H33NO7S/c1-5-37-28(33)31(29(34)38-6-2)30(26-10-8-7-9-24(26)20-39-30)19-27(23-15-11-21(3)12-16-23)32(31)40(35,36)25-17-13-22(4)14-18-25/h7-18,27H,5-6,19-20H2,1-4H3/t27-,30+/m1/s1
InChIKeyMQTBLHSGKCYVFR-OFSOJUDTSA-N
XLogP4.73
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.73
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 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
(2'S,3R)-2'-methyl-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-4,7-dihydro-2H-azepine]
CID 122389712
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The IUPAC name of diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (CID 138975475) is diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.
What is the SMILES notation for diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The canonical SMILES for diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C)cc2)C[C@@]12OCc1ccccc12.
What is the InChIKey of diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The InChIKey is MQTBLHSGKCYVFR-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H33NO7S/c1-5-37-28(33)31(29(34)38-6-2)30(26-10-8-7-9-24(26)20-39-30)19-27(23-15-11-21(3)12-16-23)32(31)40(35,36)25-17-13-22(4)14-18-25/h7-18,27H,5-6,19-20H2,1-4H3/t27-,30+/m1/s1.
What are the key properties of diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 563.67 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 138975475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).