diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate

C12H19NO5 — CID 71417693

IUPACdiethyl 2-[acetyl(prop-2-enyl)amino]propanedioate
SMILESC=CCN(C(C)=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-5-8-13(9(4)14)10(11(15)17-6-2)12(16)18-7-3/h5,10H,1,6-8H2,2-4H3
InChIKeyYCQZYJYVYJGSNX-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.52
Rot. Bonds7

About diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate

diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate (PubChem CID 71417693) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[acetyl(prop-2-enyl)amino]propanedioate
PubChem CID71417693
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl 2-[acetyl(prop-2-enyl)amino]propanedioate
SMILESC=CCN(C(C)=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-5-8-13(9(4)14)10(11(15)17-6-2)12(16)18-7-3/h5,10H,1,6-8H2,2-4H3
InChIKeyYCQZYJYVYJGSNX-UHFFFAOYSA-N
XLogP0.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate?
The IUPAC name of diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate (CID 71417693) is diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate is C=CCN(C(C)=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate?
The InChIKey is YCQZYJYVYJGSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-8-13(9(4)14)10(11(15)17-6-2)12(16)18-7-3/h5,10H,1,6-8H2,2-4H3.
What are the key properties of diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate?
diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[acetyl(prop-2-enyl)amino]propanedioate is sourced from PubChem (CID 71417693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).