diethyl 2-phenacyl-2-(propanoylamino)propanedioate

C18H23NO6 — CID 10861030

IUPACdiethyl 2-phenacyl-2-(propanoylamino)propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)(NC(=O)CC)C(=O)OCC
InChIInChI=1S/C18H23NO6/c1-4-15(21)19-18(16(22)24-5-2,17(23)25-6-3)12-14(20)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,19,21)
InChIKeyAJMCIRHVUMDYLK-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.65
Rot. Bonds9

About diethyl 2-phenacyl-2-(propanoylamino)propanedioate

diethyl 2-phenacyl-2-(propanoylamino)propanedioate (PubChem CID 10861030) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is diethyl 2-phenacyl-2-(propanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-phenacyl-2-(propanoylamino)propanedioate
PubChem CID10861030
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namediethyl 2-phenacyl-2-(propanoylamino)propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)(NC(=O)CC)C(=O)OCC
InChIInChI=1S/C18H23NO6/c1-4-15(21)19-18(16(22)24-5-2,17(23)25-6-3)12-14(20)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,19,21)
InChIKeyAJMCIRHVUMDYLK-UHFFFAOYSA-N
XLogP1.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenacyl-2-(propanoylamino)propanedioate?
The IUPAC name of diethyl 2-phenacyl-2-(propanoylamino)propanedioate (CID 10861030) is diethyl 2-phenacyl-2-(propanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-phenacyl-2-(propanoylamino)propanedioate?
The canonical SMILES for diethyl 2-phenacyl-2-(propanoylamino)propanedioate is CCOC(=O)C(CC(=O)c1ccccc1)(NC(=O)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-phenacyl-2-(propanoylamino)propanedioate?
The InChIKey is AJMCIRHVUMDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-4-15(21)19-18(16(22)24-5-2,17(23)25-6-3)12-14(20)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,19,21).
What are the key properties of diethyl 2-phenacyl-2-(propanoylamino)propanedioate?
diethyl 2-phenacyl-2-(propanoylamino)propanedioate has a molecular weight of 349.38 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenacyl-2-(propanoylamino)propanedioate is sourced from PubChem (CID 10861030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).