1-O-ethyl 3-O-(2-iminoethyl) propanedioate

C7H11NO4 — CID 22363048

IUPAC1-O-ethyl 3-O-(2-iminoethyl) propanedioate
SMILES[H]/N=C/COC(=O)CC(=O)OCC
InChIInChI=1S/C7H11NO4/c1-2-11-6(9)5-7(10)12-4-3-8/h3,8H,2,4-5H2,1H3/b8-3+
InChIKeyJMMAFOYLKNVECA-FPYGCLRLSA-N
MW173.17 g/mol
LogP0.13
Rot. Bonds5

About 1-O-ethyl 3-O-(2-iminoethyl) propanedioate

1-O-ethyl 3-O-(2-iminoethyl) propanedioate (PubChem CID 22363048) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-iminoethyl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-iminoethyl) propanedioate
PubChem CID22363048
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name1-O-ethyl 3-O-(2-iminoethyl) propanedioate
SMILES[H]/N=C/COC(=O)CC(=O)OCC
InChIInChI=1S/C7H11NO4/c1-2-11-6(9)5-7(10)12-4-3-8/h3,8H,2,4-5H2,1H3/b8-3+
InChIKeyJMMAFOYLKNVECA-FPYGCLRLSA-N
XLogP0.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-iminoethyl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-iminoethyl) propanedioate (CID 22363048) is 1-O-ethyl 3-O-(2-iminoethyl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-iminoethyl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-iminoethyl) propanedioate is [H]/N=C/COC(=O)CC(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-(2-iminoethyl) propanedioate?
The InChIKey is JMMAFOYLKNVECA-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-11-6(9)5-7(10)12-4-3-8/h3,8H,2,4-5H2,1H3/b8-3+.
What are the key properties of 1-O-ethyl 3-O-(2-iminoethyl) propanedioate?
1-O-ethyl 3-O-(2-iminoethyl) propanedioate has a molecular weight of 173.17 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-iminoethyl) propanedioate is sourced from PubChem (CID 22363048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).