Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate

C₁₂H₁₆N₂O₇ — CID 14776565

About Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate

Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate (PubChem CID 14776565) has the molecular formula C₁₂H₁₆N₂O₇ and a molecular weight of 300.27 g/mol. Its IUPAC name is dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate.

Molecular Properties

• Compound Name: Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate
• PubChem CID: 14776565
• Molecular Formula: C₁₂H₁₆N₂O₇
• Molecular Weight: 300.27 g/mol
• Exact Mass: 300.10
• IUPAC Name: dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate
• SMILES: COC(=O)C(Cc1c(C)o[nH]c1=O)(NC(C)=O)C(=O)OC
• InChI: InChI=1S/C12H16N2O7/c1-6-8(9(16)14-21-6)5-12(10(17)19-3,11(18)20-4)13-7(2)15/h5H2,1-4H3,(H,13,15)(H,14,16)
• InChIKey: ALUSTLLOLJHCRI-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 127.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.27
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate?

The IUPAC name of Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate (CID 14776565) is dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate.

What is the SMILES notation for Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate?

The canonical SMILES for Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate is COC(=O)C(Cc1c(C)o[nH]c1=O)(NC(C)=O)C(=O)OC.

What is the InChIKey of Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate?

The InChIKey is ALUSTLLOLJHCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-6-8(9(16)14-21-6)5-12(10(17)19-3,11(18)20-4)13-7(2)15/h5H2,1-4H3,(H,13,15)(H,14,16).

What are the key properties of Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate?

Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate has a molecular weight of 300.27 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate is sourced from PubChem (CID 14776565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14776565 — identifiers, structure, computed properties (public domain)

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