methyl 4-fluoro-3-iminobutanoate

C5H8FNO2 — CID 54290753

IUPACmethyl 4-fluoro-3-iminobutanoate
SMILES[H]/N=C(\CF)CC(=O)OC
InChIInChI=1S/C5H8FNO2/c1-9-5(8)2-4(7)3-6/h7H,2-3H2,1H3/b7-4-
InChIKeyRXIIKZZTOBBHGF-DAXSKMNVSA-N
MW133.12 g/mol
LogP0.54
Rot. Bonds3

About methyl 4-fluoro-3-iminobutanoate

methyl 4-fluoro-3-iminobutanoate (PubChem CID 54290753) has the molecular formula C5H8FNO2 and a molecular weight of 133.12 g/mol. Its IUPAC name is methyl 4-fluoro-3-iminobutanoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-iminobutanoate
PubChem CID54290753
Molecular FormulaC5H8FNO2
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Namemethyl 4-fluoro-3-iminobutanoate
SMILES[H]/N=C(\CF)CC(=O)OC
InChIInChI=1S/C5H8FNO2/c1-9-5(8)2-4(7)3-6/h7H,2-3H2,1H3/b7-4-
InChIKeyRXIIKZZTOBBHGF-DAXSKMNVSA-N
XLogP0.54
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 50.54
H-Bond Donors ≤ 51
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 4-fluoro-3-iminobutanoate?
The IUPAC name of methyl 4-fluoro-3-iminobutanoate (CID 54290753) is methyl 4-fluoro-3-iminobutanoate.
What is the SMILES notation for methyl 4-fluoro-3-iminobutanoate?
The canonical SMILES for methyl 4-fluoro-3-iminobutanoate is [H]/N=C(\CF)CC(=O)OC.
What is the InChIKey of methyl 4-fluoro-3-iminobutanoate?
The InChIKey is RXIIKZZTOBBHGF-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H8FNO2/c1-9-5(8)2-4(7)3-6/h7H,2-3H2,1H3/b7-4-.
What are the key properties of methyl 4-fluoro-3-iminobutanoate?
methyl 4-fluoro-3-iminobutanoate has a molecular weight of 133.12 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-iminobutanoate is sourced from PubChem (CID 54290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).