ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate

C15H20FNO3 — CID 82322071

IUPACethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-3-9-17-13(10-14(18)20-4-2)15(19)11-5-7-12(16)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3
InChIKeyIVAJXAIDAIBYJK-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.33
Rot. Bonds8

About ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate

ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate (PubChem CID 82322071) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
PubChem CID82322071
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-3-9-17-13(10-14(18)20-4-2)15(19)11-5-7-12(16)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3
InChIKeyIVAJXAIDAIBYJK-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
ethyl 4-(4-fluorophenyl)-4-oxo-3-(prop-2-enylamino)butanoate
CID 82322077
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
ethyl 3-[2-(4-fluorophenyl)ethylamino]-4-oxopentanoate
CID 82322187
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322430
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate (CID 82322071) is ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate is CCCNC(CC(=O)OCC)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate?
The InChIKey is IVAJXAIDAIBYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-9-17-13(10-14(18)20-4-2)15(19)11-5-7-12(16)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate?
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate has a molecular weight of 281.33 g/mol, XLogP of 2.33, 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-(propylamino)butanoate is sourced from PubChem (CID 82322071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).