ethyl 3-ethoxy-3-methyliminopropanoate

C8H15NO3 — CID 88544560

IUPACethyl 3-ethoxy-3-methyliminopropanoate
SMILESCCOC(=O)C/C(=N/C)OCC
InChIInChI=1S/C8H15NO3/c1-4-11-7(9-3)6-8(10)12-5-2/h4-6H2,1-3H3/b9-7-
InChIKeyPLPZJQWBBBUNKA-CLFYSBASSA-N
MW173.21 g/mol
LogP1.00
Rot. Bonds4

About ethyl 3-ethoxy-3-methyliminopropanoate

ethyl 3-ethoxy-3-methyliminopropanoate (PubChem CID 88544560) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-methyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-methyliminopropanoate
PubChem CID88544560
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 3-ethoxy-3-methyliminopropanoate
SMILESCCOC(=O)C/C(=N/C)OCC
InChIInChI=1S/C8H15NO3/c1-4-11-7(9-3)6-8(10)12-5-2/h4-6H2,1-3H3/b9-7-
InChIKeyPLPZJQWBBBUNKA-CLFYSBASSA-N
XLogP1.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-methyliminopropanoate?
The IUPAC name of ethyl 3-ethoxy-3-methyliminopropanoate (CID 88544560) is ethyl 3-ethoxy-3-methyliminopropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-methyliminopropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-methyliminopropanoate is CCOC(=O)C/C(=N/C)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-methyliminopropanoate?
The InChIKey is PLPZJQWBBBUNKA-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-11-7(9-3)6-8(10)12-5-2/h4-6H2,1-3H3/b9-7-.
What are the key properties of ethyl 3-ethoxy-3-methyliminopropanoate?
ethyl 3-ethoxy-3-methyliminopropanoate has a molecular weight of 173.21 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-methyliminopropanoate is sourced from PubChem (CID 88544560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).