ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate

C16H22FNO3 — CID 82322205

IUPACethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OCC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C16H22FNO3/c1-4-8-18-14(10-15(19)21-5-2)16(20)12-6-7-13(17)11(3)9-12/h6-7,9,14,18H,4-5,8,10H2,1-3H3
InChIKeySRTHSDRFCFFOAA-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.64
Rot. Bonds8

About ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate

ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate (PubChem CID 82322205) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
PubChem CID82322205
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nameethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OCC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C16H22FNO3/c1-4-8-18-14(10-15(19)21-5-2)16(20)12-6-7-13(17)11(3)9-12/h6-7,9,14,18H,4-5,8,10H2,1-3H3
InChIKeySRTHSDRFCFFOAA-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
CID 83049789
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
CID 82348976
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
2-ethoxy-1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 116707896
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate?
The IUPAC name of ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate (CID 82322205) is ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate is CCCNC(CC(=O)OCC)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate?
The InChIKey is SRTHSDRFCFFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-4-8-18-14(10-15(19)21-5-2)16(20)12-6-7-13(17)11(3)9-12/h6-7,9,14,18H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate?
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate has a molecular weight of 295.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate is sourced from PubChem (CID 82322205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).