methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate

C13H16FNO3 — CID 115174602

IUPACmethyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO3/c1-9-8-10(4-5-11(9)14)15(2)12(16)6-7-13(17)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyCOONWZFILSPEHI-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate

methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate (PubChem CID 115174602) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
PubChem CID115174602
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO3/c1-9-8-10(4-5-11(9)14)15(2)12(16)6-7-13(17)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyCOONWZFILSPEHI-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-methoxy-N,3-dimethylanilino)-4-oxobutanoate
CID 115174603
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate
CID 167089437
4-amino-N-(4-fluoro-3-methylphenyl)-N,2,2-trimethylbutanamide
CID 115156948
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
2-(aminomethyl)-N-(4-fluoro-3-methylphenyl)-N-methylbutanamide
CID 115186879

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate (CID 115174602) is methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate is COC(=O)CCC(=O)N(C)c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate?
The InChIKey is COONWZFILSPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-8-10(4-5-11(9)14)15(2)12(16)6-7-13(17)18-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate?
methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate has a molecular weight of 253.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 115174602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).