diethyl 2-acetamido-2-prop-2-ynylpropanedioate

C12H17NO5 — CID 587862

IUPACdiethyl 2-acetamido-2-prop-2-ynylpropanedioate
SMILESC#CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H17NO5/c1-5-8-12(13-9(4)14,10(15)17-6-2)11(16)18-7-3/h1H,6-8H2,2-4H3,(H,13,14)
InChIKeyVBWDQDYTMISWJS-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.01
Rot. Bonds6

About diethyl 2-acetamido-2-prop-2-ynylpropanedioate

diethyl 2-acetamido-2-prop-2-ynylpropanedioate (PubChem CID 587862) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is diethyl 2-acetamido-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-prop-2-ynylpropanedioate
PubChem CID587862
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namediethyl 2-acetamido-2-prop-2-ynylpropanedioate
SMILESC#CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H17NO5/c1-5-8-12(13-9(4)14,10(15)17-6-2)11(16)18-7-3/h1H,6-8H2,2-4H3,(H,13,14)
InChIKeyVBWDQDYTMISWJS-UHFFFAOYSA-N
XLogP0.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-acetamido-2-prop-2-ynylpropanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-acetamido-2-prop-2-ynylpropanedioate (CID 587862) is diethyl 2-acetamido-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-acetamido-2-prop-2-ynylpropanedioate is C#CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-prop-2-ynylpropanedioate?
The InChIKey is VBWDQDYTMISWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-8-12(13-9(4)14,10(15)17-6-2)11(16)18-7-3/h1H,6-8H2,2-4H3,(H,13,14).
What are the key properties of diethyl 2-acetamido-2-prop-2-ynylpropanedioate?
diethyl 2-acetamido-2-prop-2-ynylpropanedioate has a molecular weight of 255.27 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 587862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).