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

C11H17NO6 — CID 15649499

IUPACdiethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OCCN(C)C1=O
InChIInChI=1S/C11H17NO6/c1-4-16-9(14)11(10(15)17-5-2)8(13)12(3)6-7-18-11/h4-7H2,1-3H3
InChIKeyDCGBVTYUSUSMTK-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.66
Rot. Bonds4

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

diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate (PubChem CID 15649499) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate
PubChem CID15649499
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namediethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OCCN(C)C1=O
InChIInChI=1S/C11H17NO6/c1-4-16-9(14)11(10(15)17-5-2)8(13)12(3)6-7-18-11/h4-7H2,1-3H3
InChIKeyDCGBVTYUSUSMTK-UHFFFAOYSA-N
XLogP-0.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate (CID 15649499) is diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OCCN(C)C1=O.
What is the InChIKey of diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate?
The InChIKey is DCGBVTYUSUSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-4-16-9(14)11(10(15)17-5-2)8(13)12(3)6-7-18-11/h4-7H2,1-3H3.
What are the key properties of diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate?
diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate has a molecular weight of 259.26 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-3-oxomorpholine-2,2-dicarboxylate is sourced from PubChem (CID 15649499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).