diethyl 2-acetamido-2-(2-methylpropyl)propanedioate

C13H23NO5 — CID 5105007

IUPACdiethyl 2-acetamido-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)C)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H23NO5/c1-6-18-11(16)13(8-9(3)4,14-10(5)15)12(17)19-7-2/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyUWLVQUHYFCNGEL-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.03
Rot. Bonds7

About diethyl 2-acetamido-2-(2-methylpropyl)propanedioate

diethyl 2-acetamido-2-(2-methylpropyl)propanedioate (PubChem CID 5105007) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(2-methylpropyl)propanedioate
PubChem CID5105007
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namediethyl 2-acetamido-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)C)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H23NO5/c1-6-18-11(16)13(8-9(3)4,14-10(5)15)12(17)19-7-2/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyUWLVQUHYFCNGEL-UHFFFAOYSA-N
XLogP1.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(2-methylpropyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(2-methylpropyl)propanedioate (CID 5105007) is diethyl 2-acetamido-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(2-methylpropyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(2-methylpropyl)propanedioate is CCOC(=O)C(CC(C)C)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(2-methylpropyl)propanedioate?
The InChIKey is UWLVQUHYFCNGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-18-11(16)13(8-9(3)4,14-10(5)15)12(17)19-7-2/h9H,6-8H2,1-5H3,(H,14,15).
What are the key properties of diethyl 2-acetamido-2-(2-methylpropyl)propanedioate?
diethyl 2-acetamido-2-(2-methylpropyl)propanedioate has a molecular weight of 273.33 g/mol, XLogP of 1.03, 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-methylpropyl)propanedioate is sourced from PubChem (CID 5105007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).