diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate

C18H21NO6 — CID 13422985

IUPACdiethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21NO6/c1-4-24-16(22)18(17(23)25-5-2)14(12(3)20)15(21)19(18)11-13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3
InChIKeyXUQMFHLTFVJATG-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.10
Rot. Bonds7

About diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate

diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate (PubChem CID 13422985) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate
PubChem CID13422985
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namediethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21NO6/c1-4-24-16(22)18(17(23)25-5-2)14(12(3)20)15(21)19(18)11-13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3
InChIKeyXUQMFHLTFVJATG-UHFFFAOYSA-N
XLogP1.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.10
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 diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate (CID 13422985) is diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(C)=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate?
The InChIKey is XUQMFHLTFVJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-24-16(22)18(17(23)25-5-2)14(12(3)20)15(21)19(18)11-13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3.
What are the key properties of diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate?
diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyl-1-benzyl-4-oxoazetidine-2,2-dicarboxylate is sourced from PubChem (CID 13422985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).