diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

C23H31NO7S — CID 101221269

IUPACdiethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC=CC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C(OCC)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H31NO7S/c1-6-10-11-18-16-24(32(27,28)19-14-12-17(5)13-15-19)20(29-7-2)23(18,21(25)30-8-3)22(26)31-9-4/h6,11-15,20H,1,7-10,16H2,2-5H3/b18-11+
InChIKeyBMQJNBYERTZADQ-WOJGMQOQSA-N
MW465.57 g/mol
LogP2.98
Rot. Bonds10

About diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (PubChem CID 101221269) has the molecular formula C23H31NO7S and a molecular weight of 465.57 g/mol. Its IUPAC name is diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
PubChem CID101221269
Molecular FormulaC23H31NO7S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Namediethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC=CC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C(OCC)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H31NO7S/c1-6-10-11-18-16-24(32(27,28)19-14-12-17(5)13-15-19)20(29-7-2)23(18,21(25)30-8-3)22(26)31-9-4/h6,11-15,20H,1,7-10,16H2,2-5H3/b18-11+
InChIKeyBMQJNBYERTZADQ-WOJGMQOQSA-N
XLogP2.98
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
CID 44604160
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492

Frequently Asked Questions

What is the IUPAC name of diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (CID 101221269) is diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is C=CC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C(OCC)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The InChIKey is BMQJNBYERTZADQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H31NO7S/c1-6-10-11-18-16-24(32(27,28)19-14-12-17(5)13-15-19)20(29-7-2)23(18,21(25)30-8-3)22(26)31-9-4/h6,11-15,20H,1,7-10,16H2,2-5H3/b18-11+.
What are the key properties of diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate has a molecular weight of 465.57 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 101221269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).