diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate

C15H25NO7 — CID 10544484

IUPACdiethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate
SMILESCCOC(=O)C(CCCCOC(C)=O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C15H25NO7/c1-5-21-13(19)15(16-11(3)17,14(20)22-6-2)9-7-8-10-23-12(4)18/h5-10H2,1-4H3,(H,16,17)
InChIKeyXBYDASXRJJPJAT-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.72
Rot. Bonds10

About diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate

diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate (PubChem CID 10544484) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate
PubChem CID10544484
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Namediethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate
SMILESCCOC(=O)C(CCCCOC(C)=O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C15H25NO7/c1-5-21-13(19)15(16-11(3)17,14(20)22-6-2)9-7-8-10-23-12(4)18/h5-10H2,1-4H3,(H,16,17)
InChIKeyXBYDASXRJJPJAT-UHFFFAOYSA-N
XLogP0.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-acetyloxybutyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate (CID 10544484) is diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate is CCOC(=O)C(CCCCOC(C)=O)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate?
The InChIKey is XBYDASXRJJPJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-5-21-13(19)15(16-11(3)17,14(20)22-6-2)9-7-8-10-23-12(4)18/h5-10H2,1-4H3,(H,16,17).
What are the key properties of diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate?
diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate has a molecular weight of 331.37 g/mol, XLogP of 0.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(4-acetyloxybutyl)propanedioate is sourced from PubChem (CID 10544484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).