diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate

C16H20INO5 — CID 71356886

IUPACdiethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1I)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H20INO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-8-6-7-9-13(12)17/h6-9H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyOKFUHFNCRMGJHJ-UHFFFAOYSA-N
MW433.24 g/mol
LogP1.83
Rot. Bonds7

About diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate (PubChem CID 71356886) has the molecular formula C16H20INO5 and a molecular weight of 433.24 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
PubChem CID71356886
Molecular FormulaC16H20INO5
Molecular Weight433.24 g/mol
Exact Mass433.04
IUPAC Namediethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1I)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H20INO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-8-6-7-9-13(12)17/h6-9H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyOKFUHFNCRMGJHJ-UHFFFAOYSA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid
CID 70442105
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
CID 134953429
methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate
CID 102443843
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
diethyl 2-acetamido-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]propanedioate
CID 2815763
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate (CID 71356886) is diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccccc1I)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate?
The InChIKey is OKFUHFNCRMGJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-8-6-7-9-13(12)17/h6-9H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate has a molecular weight of 433.24 g/mol, XLogP of 1.83, 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-[(2-iodophenyl)methyl]propanedioate is sourced from PubChem (CID 71356886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).