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

C15H15NO5 — CID 11961702

IUPAC[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@H]1CC(=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/t12-/m0/s1
InChIKeyLUDDEZVHBBIIRK-LBPRGKRZSA-N
MW289.29 g/mol
LogP0.84
Rot. Bonds5

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

[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate (PubChem CID 11961702) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate
PubChem CID11961702
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@H]1CC(=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/t12-/m0/s1
InChIKeyLUDDEZVHBBIIRK-LBPRGKRZSA-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 [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate?
The IUPAC name of [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate (CID 11961702) is [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate.
What is the SMILES notation for [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate?
The canonical SMILES for [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate is CC(=O)CC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate?
The InChIKey is LUDDEZVHBBIIRK-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate?
[(3S)-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 [(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 3-oxobutanoate is sourced from PubChem (CID 11961702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).