diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate

C18H25NO7 — CID 67627357

IUPACdiethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(OC)cc(OC)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H25NO7/c1-6-25-16(21)18(19-12(3)20,17(22)26-7-2)11-13-8-14(23-4)10-15(9-13)24-5/h8-10H,6-7,11H2,1-5H3,(H,19,20)
InChIKeyHJFICOPBTOTXSN-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.25
Rot. Bonds9

About diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate (PubChem CID 67627357) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
PubChem CID67627357
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Namediethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(OC)cc(OC)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H25NO7/c1-6-25-16(21)18(19-12(3)20,17(22)26-7-2)11-13-8-14(23-4)10-15(9-13)24-5/h8-10H,6-7,11H2,1-5H3,(H,19,20)
InChIKeyHJFICOPBTOTXSN-UHFFFAOYSA-N
XLogP1.25
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl 2-(acetylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
CID 11111301
Diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
CID 10938046
Diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate
CID 11132648
Diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate
CID 135221190
Diethyl 2-acetamido-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate
CID 598301
Diethyl 2-(acetylamino)-2-[(2-fluoro-4,5-dimethoxyphenyl)(hydroxy)methyl]malonate
CID 603476
Diethyl 2-(acetylamino)-2-(3-fluoro-4,5-dimethoxybenzyl)malonate
CID 629818
Diethyl 2-(acetylamino)-2-(2-fluoro-3,4-dimethoxybenzyl)malonate
CID 629819
Diethyl 2-acetamido-2-[(2,6-difluoro-4-methoxyphenyl)methyl]propanedioate
CID 134124470
2-Acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]propanedioic acid
CID 17964158
2-Acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid
CID 67440728
Diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate
CID 67440741

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate (CID 67627357) is diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1cc(OC)cc(OC)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate?
The InChIKey is HJFICOPBTOTXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7/c1-6-25-16(21)18(19-12(3)20,17(22)26-7-2)11-13-8-14(23-4)10-15(9-13)24-5/h8-10H,6-7,11H2,1-5H3,(H,19,20).
What are the key properties of diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate has a molecular weight of 367.40 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 67627357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).