diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate

C18H23NO6 — CID 23201587

IUPACdiethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccccc1C)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H23NO6/c1-5-24-16(22)18(19-13(4)20,17(23)25-6-2)11-15(21)14-10-8-7-9-12(14)3/h7-10H,5-6,11H2,1-4H3,(H,19,20)
InChIKeyLOINGKATNSPIRJ-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.57
Rot. Bonds8

About diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate

diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate (PubChem CID 23201587) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
PubChem CID23201587
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namediethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccccc1C)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H23NO6/c1-5-24-16(22)18(19-13(4)20,17(23)25-6-2)11-15(21)14-10-8-7-9-12(14)3/h7-10H,5-6,11H2,1-4H3,(H,19,20)
InChIKeyLOINGKATNSPIRJ-UHFFFAOYSA-N
XLogP1.57
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.57
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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Related Compounds

diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 23201589
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
CID 132943135
[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid
CID 70442105
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate (CID 23201587) is diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)c1ccccc1C)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate?
The InChIKey is LOINGKATNSPIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-5-24-16(22)18(19-13(4)20,17(23)25-6-2)11-15(21)14-10-8-7-9-12(14)3/h7-10H,5-6,11H2,1-4H3,(H,19,20).
What are the key properties of diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate?
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate has a molecular weight of 349.38 g/mol, XLogP of 1.57, 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-[2-(2-methylphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 23201587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).