methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate

C16H22FNO3 — CID 82348976

IUPACmethyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
SMILESCCC(C)NC(CC(=O)OC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C16H22FNO3/c1-5-11(3)18-14(9-15(19)21-4)16(20)12-6-7-13(17)10(2)8-12/h6-8,11,14,18H,5,9H2,1-4H3
InChIKeyCERODHKGOBIESG-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.64
Rot. Bonds7

About methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate

methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate (PubChem CID 82348976) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
PubChem CID82348976
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
SMILESCCC(C)NC(CC(=O)OC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C16H22FNO3/c1-5-11(3)18-14(9-15(19)21-4)16(20)12-6-7-13(17)10(2)8-12/h6-8,11,14,18H,5,9H2,1-4H3
InChIKeyCERODHKGOBIESG-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 82348331
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 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
N-(4-amino-4-oxobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115649751
methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
CID 82347627
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate (CID 82348976) is methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate is CCC(C)NC(CC(=O)OC)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate?
The InChIKey is CERODHKGOBIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-5-11(3)18-14(9-15(19)21-4)16(20)12-6-7-13(17)10(2)8-12/h6-8,11,14,18H,5,9H2,1-4H3.
What are the key properties of methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate?
methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate has a molecular weight of 295.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82348976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).