diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate

C13H21NO6 — CID 25214921

IUPACdiethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1NC(C)(C)COC1=O
InChIInChI=1S/C13H21NO6/c1-5-18-10(15)8(11(16)19-6-2)9-12(17)20-7-13(3,4)14-9/h8-9,14H,5-7H2,1-4H3
InChIKeyXGWABYIGSQAUBJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.02
Rot. Bonds5

About diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate

diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate (PubChem CID 25214921) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate
PubChem CID25214921
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namediethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1NC(C)(C)COC1=O
InChIInChI=1S/C13H21NO6/c1-5-18-10(15)8(11(16)19-6-2)9-12(17)20-7-13(3,4)14-9/h8-9,14H,5-7H2,1-4H3
InChIKeyXGWABYIGSQAUBJ-UHFFFAOYSA-N
XLogP0.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.02
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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Related Compounds

Triethyl 2-morpholino-1,1,2-ethanetricarboxylate
CID 3812720
Ethane-1,1,2,2-tetracarboxylic acid, 1-(4-morpholyl)-, tetramethyl ester
CID 625645
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516668
2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999942
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
1-O,1-O-diethyl 2-O-methyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 135000649
Diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate
CID 25214389
Triethyl 1-(methylamino)ethane-1,1,2-tricarboxylate
CID 21130013
Methyl 3-(propan-2-ylamino)oxolane-3-carboxylate
CID 63335793
bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate
CID 122667152

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate?
The IUPAC name of diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate (CID 25214921) is diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1NC(C)(C)COC1=O.
What is the InChIKey of diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate?
The InChIKey is XGWABYIGSQAUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-18-10(15)8(11(16)19-6-2)9-12(17)20-7-13(3,4)14-9/h8-9,14H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate?
diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate has a molecular weight of 287.31 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5,5-dimethyl-2-oxomorpholin-3-yl)propanedioate is sourced from PubChem (CID 25214921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).