ethyl 3-methyl-2-methyliminobutanoate

C8H15NO2 — CID 123176701

IUPACethyl 3-methyl-2-methyliminobutanoate
SMILESCCOC(=O)/C(=N/C)C(C)C
InChIInChI=1S/C8H15NO2/c1-5-11-8(10)7(9-4)6(2)3/h6H,5H2,1-4H3/b9-7+
InChIKeyOTQOPVWDKPROJH-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.28
Rot. Bonds3

About ethyl 3-methyl-2-methyliminobutanoate

ethyl 3-methyl-2-methyliminobutanoate (PubChem CID 123176701) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 3-methyl-2-methyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-methyliminobutanoate
PubChem CID123176701
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 3-methyl-2-methyliminobutanoate
SMILESCCOC(=O)/C(=N/C)C(C)C
InChIInChI=1S/C8H15NO2/c1-5-11-8(10)7(9-4)6(2)3/h6H,5H2,1-4H3/b9-7+
InChIKeyOTQOPVWDKPROJH-VQHVLOKHSA-N
XLogP1.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.28
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 3-methyl-2-methyliminobutanoate?
The IUPAC name of ethyl 3-methyl-2-methyliminobutanoate (CID 123176701) is ethyl 3-methyl-2-methyliminobutanoate.
What is the SMILES notation for ethyl 3-methyl-2-methyliminobutanoate?
The canonical SMILES for ethyl 3-methyl-2-methyliminobutanoate is CCOC(=O)/C(=N/C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-methyliminobutanoate?
The InChIKey is OTQOPVWDKPROJH-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5-11-8(10)7(9-4)6(2)3/h6H,5H2,1-4H3/b9-7+.
What are the key properties of ethyl 3-methyl-2-methyliminobutanoate?
ethyl 3-methyl-2-methyliminobutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-methyliminobutanoate is sourced from PubChem (CID 123176701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).