methyl 3-methyliminobutanoate

C6H11NO2 — CID 6933507

IUPACmethyl 3-methyliminobutanoate
SMILESC/N=C(\C)CC(=O)OC
InChIInChI=1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4H2,1-3H3/b7-5+
InChIKeyUPQBRLACXPZFPJ-FNORWQNLSA-N
MW129.16 g/mol
LogP0.64
Rot. Bonds2

About methyl 3-methyliminobutanoate

methyl 3-methyliminobutanoate (PubChem CID 6933507) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl 3-methyliminobutanoate.

Molecular Properties

Compound Namemethyl 3-methyliminobutanoate
PubChem CID6933507
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl 3-methyliminobutanoate
SMILESC/N=C(\C)CC(=O)OC
InChIInChI=1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4H2,1-3H3/b7-5+
InChIKeyUPQBRLACXPZFPJ-FNORWQNLSA-N
XLogP0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.64
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-methyliminobutanoate?
The IUPAC name of methyl 3-methyliminobutanoate (CID 6933507) is methyl 3-methyliminobutanoate.
What is the SMILES notation for methyl 3-methyliminobutanoate?
The canonical SMILES for methyl 3-methyliminobutanoate is C/N=C(\C)CC(=O)OC.
What is the InChIKey of methyl 3-methyliminobutanoate?
The InChIKey is UPQBRLACXPZFPJ-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4H2,1-3H3/b7-5+.
What are the key properties of methyl 3-methyliminobutanoate?
methyl 3-methyliminobutanoate has a molecular weight of 129.16 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyliminobutanoate is sourced from PubChem (CID 6933507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).