ethyl 3-ethoxy-3-imino-2-methylpropanoate

C8H15NO3 — CID 13451607

IUPACethyl 3-ethoxy-3-imino-2-methylpropanoate
SMILES[H]/N=C(\OCC)C(C)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-4-11-7(9)6(3)8(10)12-5-2/h6,9H,4-5H2,1-3H3/b9-7-
InChIKeyILXFAPZRJWJXIZ-CLFYSBASSA-N
MW173.21 g/mol
LogP1.20
Rot. Bonds4

About ethyl 3-ethoxy-3-imino-2-methylpropanoate

ethyl 3-ethoxy-3-imino-2-methylpropanoate (PubChem CID 13451607) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-imino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-imino-2-methylpropanoate
PubChem CID13451607
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 3-ethoxy-3-imino-2-methylpropanoate
SMILES[H]/N=C(\OCC)C(C)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-4-11-7(9)6(3)8(10)12-5-2/h6,9H,4-5H2,1-3H3/b9-7-
InChIKeyILXFAPZRJWJXIZ-CLFYSBASSA-N
XLogP1.20
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.20
H-Bond Donors ≤ 51
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-imino-2-methylpropanoate?
The IUPAC name of ethyl 3-ethoxy-3-imino-2-methylpropanoate (CID 13451607) is ethyl 3-ethoxy-3-imino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-imino-2-methylpropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-imino-2-methylpropanoate is [H]/N=C(\OCC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-imino-2-methylpropanoate?
The InChIKey is ILXFAPZRJWJXIZ-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-11-7(9)6(3)8(10)12-5-2/h6,9H,4-5H2,1-3H3/b9-7-.
What are the key properties of ethyl 3-ethoxy-3-imino-2-methylpropanoate?
ethyl 3-ethoxy-3-imino-2-methylpropanoate has a molecular weight of 173.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-imino-2-methylpropanoate is sourced from PubChem (CID 13451607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).