diethyl 2-(2-oxomorpholin-3-yl)propanedioate

C11H17NO6 — CID 25214920

IUPACdiethyl 2-(2-oxomorpholin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1NCCOC1=O
InChIInChI=1S/C11H17NO6/c1-3-16-9(13)7(10(14)17-4-2)8-11(15)18-6-5-12-8/h7-8,12H,3-6H2,1-2H3
InChIKeyKVZSRGZHXGXMDD-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.76
Rot. Bonds5

About diethyl 2-(2-oxomorpholin-3-yl)propanedioate

diethyl 2-(2-oxomorpholin-3-yl)propanedioate (PubChem CID 25214920) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is diethyl 2-(2-oxomorpholin-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxomorpholin-3-yl)propanedioate
PubChem CID25214920
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namediethyl 2-(2-oxomorpholin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1NCCOC1=O
InChIInChI=1S/C11H17NO6/c1-3-16-9(13)7(10(14)17-4-2)8-11(15)18-6-5-12-8/h7-8,12H,3-6H2,1-2H3
InChIKeyKVZSRGZHXGXMDD-UHFFFAOYSA-N
XLogP-0.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxomorpholin-3-yl)propanedioate?
The IUPAC name of diethyl 2-(2-oxomorpholin-3-yl)propanedioate (CID 25214920) is diethyl 2-(2-oxomorpholin-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-oxomorpholin-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-oxomorpholin-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1NCCOC1=O.
What is the InChIKey of diethyl 2-(2-oxomorpholin-3-yl)propanedioate?
The InChIKey is KVZSRGZHXGXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-16-9(13)7(10(14)17-4-2)8-11(15)18-6-5-12-8/h7-8,12H,3-6H2,1-2H3.
What are the key properties of diethyl 2-(2-oxomorpholin-3-yl)propanedioate?
diethyl 2-(2-oxomorpholin-3-yl)propanedioate has a molecular weight of 259.26 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxomorpholin-3-yl)propanedioate is sourced from PubChem (CID 25214920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).