diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate

C21H25NO5 — CID 10339197

IUPACdiethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc2cc(C)ccc2c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C21H25NO5/c1-5-26-19(24)21(22-15(4)23,20(25)27-6-2)13-16-8-10-17-11-14(3)7-9-18(17)12-16/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyAVEDJBJUQADBKI-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.69
Rot. Bonds7

About diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate

diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate (PubChem CID 10339197) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
PubChem CID10339197
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namediethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc2cc(C)ccc2c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C21H25NO5/c1-5-26-19(24)21(22-15(4)23,20(25)27-6-2)13-16-8-10-17-11-14(3)7-9-18(17)12-16/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyAVEDJBJUQADBKI-UHFFFAOYSA-N
XLogP2.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate
CID 58481173
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate
CID 22747914
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 177414354
diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate
CID 56595568
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate (CID 10339197) is diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate is CCOC(=O)C(Cc1ccc2cc(C)ccc2c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate?
The InChIKey is AVEDJBJUQADBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-26-19(24)21(22-15(4)23,20(25)27-6-2)13-16-8-10-17-11-14(3)7-9-18(17)12-16/h7-12H,5-6,13H2,1-4H3,(H,22,23).
What are the key properties of diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate?
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate has a molecular weight of 371.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate is sourced from PubChem (CID 10339197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).