methyl 3-ethyliminobutanoate

C7H13NO2 — CID 54224289

IUPACmethyl 3-ethyliminobutanoate
SMILESCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C7H13NO2/c1-4-8-6(2)5-7(9)10-3/h4-5H2,1-3H3/b8-6+
InChIKeyQETQPGPDRMIVPM-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds3

About methyl 3-ethyliminobutanoate

methyl 3-ethyliminobutanoate (PubChem CID 54224289) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl 3-ethyliminobutanoate.

Molecular Properties

Compound Namemethyl 3-ethyliminobutanoate
PubChem CID54224289
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl 3-ethyliminobutanoate
SMILESCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C7H13NO2/c1-4-8-6(2)5-7(9)10-3/h4-5H2,1-3H3/b8-6+
InChIKeyQETQPGPDRMIVPM-SOFGYWHQSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyliminobutanoate?
The IUPAC name of methyl 3-ethyliminobutanoate (CID 54224289) is methyl 3-ethyliminobutanoate.
What is the SMILES notation for methyl 3-ethyliminobutanoate?
The canonical SMILES for methyl 3-ethyliminobutanoate is CC/N=C(\C)CC(=O)OC.
What is the InChIKey of methyl 3-ethyliminobutanoate?
The InChIKey is QETQPGPDRMIVPM-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-8-6(2)5-7(9)10-3/h4-5H2,1-3H3/b8-6+.
What are the key properties of methyl 3-ethyliminobutanoate?
methyl 3-ethyliminobutanoate has a molecular weight of 143.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyliminobutanoate is sourced from PubChem (CID 54224289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).