diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate

C12H19NO6 — CID 25214389

IUPACdiethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OCCN1C
InChIInChI=1S/C12H19NO6/c1-4-17-10(14)8(11(15)18-5-2)9-12(16)19-7-6-13(9)3/h8-9H,4-7H2,1-3H3
InChIKeyRNCHBYBMATVHHH-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.41
Rot. Bonds5

About diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate

diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate (PubChem CID 25214389) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate
PubChem CID25214389
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namediethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OCCN1C
InChIInChI=1S/C12H19NO6/c1-4-17-10(14)8(11(15)18-5-2)9-12(16)19-7-6-13(9)3/h8-9H,4-7H2,1-3H3
InChIKeyRNCHBYBMATVHHH-UHFFFAOYSA-N
XLogP-0.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
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-(4-methyl-2-oxomorpholin-3-yl)propanedioate?
The IUPAC name of diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate (CID 25214389) is diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)OCCN1C.
What is the InChIKey of diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate?
The InChIKey is RNCHBYBMATVHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-17-10(14)8(11(15)18-5-2)9-12(16)19-7-6-13(9)3/h8-9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate?
diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate has a molecular weight of 273.28 g/mol, XLogP of -0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methyl-2-oxomorpholin-3-yl)propanedioate is sourced from PubChem (CID 25214389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).