diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate

C18H22N2O8 — CID 58481173

IUPACdiethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(C)=O)c([N+](=O)[O-])c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H22N2O8/c1-5-27-16(23)18(19-12(4)22,17(24)28-6-2)10-13-7-8-14(11(3)21)15(9-13)20(25)26/h7-9H,5-6,10H2,1-4H3,(H,19,22)
InChIKeyWKCWMAWIDFNGBS-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.34
Rot. Bonds9

About diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate (PubChem CID 58481173) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate
PubChem CID58481173
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Namediethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(C)=O)c([N+](=O)[O-])c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H22N2O8/c1-5-27-16(23)18(19-12(4)22,17(24)28-6-2)10-13-7-8-14(11(3)21)15(9-13)20(25)26/h7-9H,5-6,10H2,1-4H3,(H,19,22)
InChIKeyWKCWMAWIDFNGBS-UHFFFAOYSA-N
XLogP1.34
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate
CID 22747914
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate (CID 58481173) is diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(C)=O)c([N+](=O)[O-])c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate?
The InChIKey is WKCWMAWIDFNGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-5-27-16(23)18(19-12(4)22,17(24)28-6-2)10-13-7-8-14(11(3)21)15(9-13)20(25)26/h7-9H,5-6,10H2,1-4H3,(H,19,22).
What are the key properties of diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate has a molecular weight of 394.38 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate is sourced from PubChem (CID 58481173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).