methyl 2-acetyl-3-methyliminobutanoate

C8H13NO3 — CID 58539670

IUPACmethyl 2-acetyl-3-methyliminobutanoate
SMILESC/N=C(\C)C(C(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-5(9-3)7(6(2)10)8(11)12-4/h7H,1-4H3/b9-5+
InChIKeyQFZJRQLOBGMPBJ-WEVVVXLNSA-N
MW171.20 g/mol
LogP0.46
Rot. Bonds3

About methyl 2-acetyl-3-methyliminobutanoate

methyl 2-acetyl-3-methyliminobutanoate (PubChem CID 58539670) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-acetyl-3-methyliminobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-methyliminobutanoate
PubChem CID58539670
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-acetyl-3-methyliminobutanoate
SMILESC/N=C(\C)C(C(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-5(9-3)7(6(2)10)8(11)12-4/h7H,1-4H3/b9-5+
InChIKeyQFZJRQLOBGMPBJ-WEVVVXLNSA-N
XLogP0.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-methyliminobutanoate?
The IUPAC name of methyl 2-acetyl-3-methyliminobutanoate (CID 58539670) is methyl 2-acetyl-3-methyliminobutanoate.
What is the SMILES notation for methyl 2-acetyl-3-methyliminobutanoate?
The canonical SMILES for methyl 2-acetyl-3-methyliminobutanoate is C/N=C(\C)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-methyliminobutanoate?
The InChIKey is QFZJRQLOBGMPBJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(9-3)7(6(2)10)8(11)12-4/h7H,1-4H3/b9-5+.
What are the key properties of methyl 2-acetyl-3-methyliminobutanoate?
methyl 2-acetyl-3-methyliminobutanoate has a molecular weight of 171.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-methyliminobutanoate is sourced from PubChem (CID 58539670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).