methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate

C13H16FNO3 — CID 82348988

IUPACmethyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
SMILESCNC(CC(=O)OC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO3/c1-8-6-9(4-5-10(8)14)13(17)11(15-2)7-12(16)18-3/h4-6,11,15H,7H2,1-3H3
InChIKeyBBGRVWXCJMVMJH-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.47
Rot. Bonds5

About methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate

methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate (PubChem CID 82348988) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
PubChem CID82348988
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
SMILESCNC(CC(=O)OC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO3/c1-8-6-9(4-5-10(8)14)13(17)11(15-2)7-12(16)18-3/h4-6,11,15H,7H2,1-3H3
InChIKeyBBGRVWXCJMVMJH-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
CID 82348976
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 82348920
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate (CID 82348988) is methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate is CNC(CC(=O)OC)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate?
The InChIKey is BBGRVWXCJMVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-6-9(4-5-10(8)14)13(17)11(15-2)7-12(16)18-3/h4-6,11,15H,7H2,1-3H3.
What are the key properties of methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate?
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate has a molecular weight of 253.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 82348988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).