4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate

C23H23NO6 — CID 59685130

IUPAC4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)C(C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C23H23NO6/c1-3-29-22(28)23(14-16-10-6-4-7-11-16)19(25)18(20(26)24(23)2)21(27)30-15-17-12-8-5-9-13-17/h4-13,18H,3,14-15H2,1-2H3
InChIKeyCCTKTVYDEMMYEF-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.93
Rot. Bonds7

About 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate

4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate (PubChem CID 59685130) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate
PubChem CID59685130
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)C(C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C23H23NO6/c1-3-29-22(28)23(14-16-10-6-4-7-11-16)19(25)18(20(26)24(23)2)21(27)30-15-17-12-8-5-9-13-17/h4-13,18H,3,14-15H2,1-2H3
InChIKeyCCTKTVYDEMMYEF-UHFFFAOYSA-N
XLogP1.93
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate (CID 59685130) is 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate is CCOC(=O)C1(Cc2ccccc2)C(=O)C(C(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate?
The InChIKey is CCTKTVYDEMMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-29-22(28)23(14-16-10-6-4-7-11-16)19(25)18(20(26)24(23)2)21(27)30-15-17-12-8-5-9-13-17/h4-13,18H,3,14-15H2,1-2H3.
What are the key properties of 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate?
4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-ethyl 2-benzyl-1-methyl-3,5-dioxopyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 59685130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).