diethyl 2-acetamido-2-(3-oxopropyl)propanedioate

C12H19NO6 — CID 4097680

IUPACdiethyl 2-acetamido-2-(3-oxopropyl)propanedioate
SMILESCCOC(=O)C(CCC=O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C12H19NO6/c1-4-18-10(16)12(7-6-8-14,13-9(3)15)11(17)19-5-2/h8H,4-7H2,1-3H3,(H,13,15)
InChIKeyCCZIKQHNURLYJE-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.03
Rot. Bonds8

About diethyl 2-acetamido-2-(3-oxopropyl)propanedioate

diethyl 2-acetamido-2-(3-oxopropyl)propanedioate (PubChem CID 4097680) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(3-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(3-oxopropyl)propanedioate
PubChem CID4097680
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namediethyl 2-acetamido-2-(3-oxopropyl)propanedioate
SMILESCCOC(=O)C(CCC=O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C12H19NO6/c1-4-18-10(16)12(7-6-8-14,13-9(3)15)11(17)19-5-2/h8H,4-7H2,1-3H3,(H,13,15)
InChIKeyCCZIKQHNURLYJE-UHFFFAOYSA-N
XLogP-0.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-acetamido-2-(3-oxopropyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(3-oxopropyl)propanedioate (CID 4097680) is diethyl 2-acetamido-2-(3-oxopropyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(3-oxopropyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(3-oxopropyl)propanedioate is CCOC(=O)C(CCC=O)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(3-oxopropyl)propanedioate?
The InChIKey is CCZIKQHNURLYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-18-10(16)12(7-6-8-14,13-9(3)15)11(17)19-5-2/h8H,4-7H2,1-3H3,(H,13,15).
What are the key properties of diethyl 2-acetamido-2-(3-oxopropyl)propanedioate?
diethyl 2-acetamido-2-(3-oxopropyl)propanedioate has a molecular weight of 273.28 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(3-oxopropyl)propanedioate is sourced from PubChem (CID 4097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).