ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate

C15H18FNO3 — CID 82322077

IUPACethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c1-3-9-17-13(10-14(18)20-4-2)15(19)11-5-7-12(16)8-6-11/h3,5-8,13,17H,1,4,9-10H2,2H3
InChIKeyPMEOAHCDPPOZMH-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.11
Rot. Bonds8

About ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate

ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate (PubChem CID 82322077) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
PubChem CID82322077
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c1-3-9-17-13(10-14(18)20-4-2)15(19)11-5-7-12(16)8-6-11/h3,5-8,13,17H,1,4,9-10H2,2H3
InChIKeyPMEOAHCDPPOZMH-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
4-(4-ethoxyphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322536
1-(4-ethoxyphenyl)-2-(prop-2-enylamino)propan-1-one
CID 82100798
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 3-[2-(4-fluorophenyl)ethylamino]-4-oxopentanoate
CID 82322187
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate (CID 82322077) is ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate is C=CCNC(CC(=O)OCC)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate?
The InChIKey is PMEOAHCDPPOZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-9-17-13(10-14(18)20-4-2)15(19)11-5-7-12(16)8-6-11/h3,5-8,13,17H,1,4,9-10H2,2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate?
ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate has a molecular weight of 279.31 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 82322077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).