ethyl 2-methyliminobutanoate

C7H13NO2 — CID 18322595

IUPACethyl 2-methyliminobutanoate
SMILESCCOC(=O)/C(CC)=N/C
InChIInChI=1S/C7H13NO2/c1-4-6(8-3)7(9)10-5-2/h4-5H2,1-3H3/b8-6+
InChIKeyPBFGZROJEZBGGT-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds3

About ethyl 2-methyliminobutanoate

ethyl 2-methyliminobutanoate (PubChem CID 18322595) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 2-methyliminobutanoate.

Molecular Properties

Compound Nameethyl 2-methyliminobutanoate
PubChem CID18322595
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 2-methyliminobutanoate
SMILESCCOC(=O)/C(CC)=N/C
InChIInChI=1S/C7H13NO2/c1-4-6(8-3)7(9)10-5-2/h4-5H2,1-3H3/b8-6+
InChIKeyPBFGZROJEZBGGT-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 ethyl 2-methyliminobutanoate?
The IUPAC name of ethyl 2-methyliminobutanoate (CID 18322595) is ethyl 2-methyliminobutanoate.
What is the SMILES notation for ethyl 2-methyliminobutanoate?
The canonical SMILES for ethyl 2-methyliminobutanoate is CCOC(=O)/C(CC)=N/C.
What is the InChIKey of ethyl 2-methyliminobutanoate?
The InChIKey is PBFGZROJEZBGGT-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-6(8-3)7(9)10-5-2/h4-5H2,1-3H3/b8-6+.
What are the key properties of ethyl 2-methyliminobutanoate?
ethyl 2-methyliminobutanoate 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 ethyl 2-methyliminobutanoate is sourced from PubChem (CID 18322595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).