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

C12H16N2O7 — CID 14776565

IUPACdimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C)o[nH]c1=O)(NC(C)=O)C(=O)OC
InChIInChI=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)
InChIKeyALUSTLLOLJHCRI-UHFFFAOYSA-N
MW300.27 g/mol
LogP-0.96
Rot. Bonds5

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 Namedimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate
PubChem CID14776565
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Namedimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C)o[nH]c1=O)(NC(C)=O)C(=O)OC
InChIInChI=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)
InChIKeyALUSTLLOLJHCRI-UHFFFAOYSA-N
XLogP-0.96
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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).