ethyl 3-fluorooxy-3-iminopropanoate

C5H8FNO3 — CID 142122433

IUPACethyl 3-fluorooxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCC)OF
InChIInChI=1S/C5H8FNO3/c1-2-9-5(8)3-4(7)10-6/h7H,2-3H2,1H3/b7-4-
InChIKeyWUPCKQRFOOCHPS-DAXSKMNVSA-N
MW149.12 g/mol
LogP0.82
Rot. Bonds3

About ethyl 3-fluorooxy-3-iminopropanoate

ethyl 3-fluorooxy-3-iminopropanoate (PubChem CID 142122433) has the molecular formula C5H8FNO3 and a molecular weight of 149.12 g/mol. Its IUPAC name is ethyl 3-fluorooxy-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-fluorooxy-3-iminopropanoate
PubChem CID142122433
Molecular FormulaC5H8FNO3
Molecular Weight149.12 g/mol
Exact Mass149.05
IUPAC Nameethyl 3-fluorooxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCC)OF
InChIInChI=1S/C5H8FNO3/c1-2-9-5(8)3-4(7)10-6/h7H,2-3H2,1H3/b7-4-
InChIKeyWUPCKQRFOOCHPS-DAXSKMNVSA-N
XLogP0.82
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.12
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethoxy-3-iminopropionate hydrochloride
CID 75345
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
(1,3-Diethoxy-3-oxopropylidene)azanium chloride
CID 11171566
Ethoxycarbonylethyl acetimidate hydrochloride
CID 129761782
Carbethoxyethylacetimidate
CID 129761783
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
CID 13451609
1-Fluoroethyl 3-ethoxy-3-iminopropanoate
CID 20266935
Ethyl 3-fluoro-3-iminopropanoate
CID 90816906
Ethyl 3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 255856
Ethyl 3-ethoxy-2,2-difluoro-3-iminopropanoate
CID 256719
ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 98506015
Methyl 3-imino-3-methoxypropanoate;dihydrochloride
CID 139595460

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluorooxy-3-iminopropanoate?
The IUPAC name of ethyl 3-fluorooxy-3-iminopropanoate (CID 142122433) is ethyl 3-fluorooxy-3-iminopropanoate.
What is the SMILES notation for ethyl 3-fluorooxy-3-iminopropanoate?
The canonical SMILES for ethyl 3-fluorooxy-3-iminopropanoate is [H]/N=C(/CC(=O)OCC)OF.
What is the InChIKey of ethyl 3-fluorooxy-3-iminopropanoate?
The InChIKey is WUPCKQRFOOCHPS-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H8FNO3/c1-2-9-5(8)3-4(7)10-6/h7H,2-3H2,1H3/b7-4-.
What are the key properties of ethyl 3-fluorooxy-3-iminopropanoate?
ethyl 3-fluorooxy-3-iminopropanoate has a molecular weight of 149.12 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluorooxy-3-iminopropanoate is sourced from PubChem (CID 142122433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).