4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid

C14H18FNO3 — CID 82322731

IUPAC4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-3-6-16-12(8-13(17)18)14(19)10-4-5-11(15)9(2)7-10/h4-5,7,12,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyGZRLSLUZJBOBGP-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.16
Rot. Bonds7

About 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid

4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid (PubChem CID 82322731) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
PubChem CID82322731
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-3-6-16-12(8-13(17)18)14(19)10-4-5-11(15)9(2)7-10/h4-5,7,12,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyGZRLSLUZJBOBGP-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82350041
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid (CID 82322731) is 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid?
The InChIKey is GZRLSLUZJBOBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-6-16-12(8-13(17)18)14(19)10-4-5-11(15)9(2)7-10/h4-5,7,12,16H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid?
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid is sourced from PubChem (CID 82322731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).