(1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate

C15H15NO5 — CID 19350259

IUPAC(1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C15H15NO5/c1-10(17)7-14(19)21-12-8-13(18)16(15(12)20)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKeyLUDDEZVHBBIIRK-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.84
Rot. Bonds5

About (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate

(1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate (PubChem CID 19350259) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate
PubChem CID19350259
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C15H15NO5/c1-10(17)7-14(19)21-12-8-13(18)16(15(12)20)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKeyLUDDEZVHBBIIRK-UHFFFAOYSA-N
XLogP0.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate?
The IUPAC name of (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate (CID 19350259) is (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate.
What is the SMILES notation for (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate?
The canonical SMILES for (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate is CC(=O)CC(=O)OC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate?
The InChIKey is LUDDEZVHBBIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-10(17)7-14(19)21-12-8-13(18)16(15(12)20)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3.
What are the key properties of (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate?
(1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate has a molecular weight of 289.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,5-dioxopyrrolidin-3-yl) 3-oxobutanoate is sourced from PubChem (CID 19350259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).