diethyl 2-acetamidopropanedioate

C9H15NO5 — CID 14041

IUPACdiethyl 2-acetamidopropanedioate
SMILESCCOC(=O)C(NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
InChIKeyISOLMABRZPQKOV-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.38
Rot. Bonds5

About diethyl 2-acetamidopropanedioate

diethyl 2-acetamidopropanedioate (PubChem CID 14041) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is diethyl 2-acetamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-acetamidopropanedioate
PubChem CID14041
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namediethyl 2-acetamidopropanedioate
SMILESCCOC(=O)C(NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
InChIKeyISOLMABRZPQKOV-UHFFFAOYSA-N
XLogP-0.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-acetamidopropanedioate?
The IUPAC name of diethyl 2-acetamidopropanedioate (CID 14041) is diethyl 2-acetamidopropanedioate.
What is the SMILES notation for diethyl 2-acetamidopropanedioate?
The canonical SMILES for diethyl 2-acetamidopropanedioate is CCOC(=O)C(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamidopropanedioate?
The InChIKey is ISOLMABRZPQKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of diethyl 2-acetamidopropanedioate?
diethyl 2-acetamidopropanedioate has a molecular weight of 217.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamidopropanedioate is sourced from PubChem (CID 14041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).