diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate

C17H21NO6 — CID 68534910

IUPACdiethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C17H21NO6/c1-3-22-15(20)17(16(21)23-4-2)14(19)18(10-11-24-17)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyQJCDFWPDNGXTNE-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.91
Rot. Bonds6

About diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate

diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate (PubChem CID 68534910) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate
PubChem CID68534910
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namediethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C17H21NO6/c1-3-22-15(20)17(16(21)23-4-2)14(19)18(10-11-24-17)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyQJCDFWPDNGXTNE-UHFFFAOYSA-N
XLogP0.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.91
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 4-benzyl-3-oxomorpholine-2,2-dicarboxylate?
The IUPAC name of diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate (CID 68534910) is diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OCCN(Cc2ccccc2)C1=O.
What is the InChIKey of diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate?
The InChIKey is QJCDFWPDNGXTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-22-15(20)17(16(21)23-4-2)14(19)18(10-11-24-17)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate?
diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate is sourced from PubChem (CID 68534910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).