ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate

C9H15FN2O3 — CID 89041618

IUPACethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate
SMILESCCOC(=O)CCCN/C=C(/F)C(N)=O
InChIInChI=1S/C9H15FN2O3/c1-2-15-8(13)4-3-5-12-6-7(10)9(11)14/h6,12H,2-5H2,1H3,(H2,11,14)/b7-6+
InChIKeyQAAAEDJZCPQXBB-VOTSOKGWSA-N
MW218.23 g/mol
LogP0.22
Rot. Bonds7

About ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate

ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate (PubChem CID 89041618) has the molecular formula C9H15FN2O3 and a molecular weight of 218.23 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate
PubChem CID89041618
Molecular FormulaC9H15FN2O3
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Nameethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate
SMILESCCOC(=O)CCCN/C=C(/F)C(N)=O
InChIInChI=1S/C9H15FN2O3/c1-2-15-8(13)4-3-5-12-6-7(10)9(11)14/h6,12H,2-5H2,1H3,(H2,11,14)/b7-6+
InChIKeyQAAAEDJZCPQXBB-VOTSOKGWSA-N
XLogP0.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
diethyl hexanedioate
CID 160747628
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
diethyl icosanedioate
CID 5058538
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
ethyl 4-(diaminophosphorylamino)butanoate
CID 88722731
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate (CID 89041618) is ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate is CCOC(=O)CCCN/C=C(/F)C(N)=O.
What is the InChIKey of ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate?
The InChIKey is QAAAEDJZCPQXBB-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15FN2O3/c1-2-15-8(13)4-3-5-12-6-7(10)9(11)14/h6,12H,2-5H2,1H3,(H2,11,14)/b7-6+.
What are the key properties of ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate?
ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate has a molecular weight of 218.23 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-amino-2-fluoro-3-oxoprop-1-enyl]amino]butanoate is sourced from PubChem (CID 89041618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).