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

C13H16FNO3 — CID 110779721

IUPACmethyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO3/c1-9-7-10(3-4-11(9)14)8-15-12(16)5-6-13(17)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyFBUHKNNCFIVWNF-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.70
Rot. Bonds5

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

methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate (PubChem CID 110779721) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
PubChem CID110779721
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO3/c1-9-7-10(3-4-11(9)14)8-15-12(16)5-6-13(17)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyFBUHKNNCFIVWNF-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
N-[(4-fluoro-3-methylphenyl)methyl]-3-pyridin-4-ylpropanamide
CID 78878440
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 33304679
methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
CID 110672198
N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 29304367
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
CID 115181057
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18129838
methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
CID 59342834

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate (CID 110779721) is methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate?
The InChIKey is FBUHKNNCFIVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-7-10(3-4-11(9)14)8-15-12(16)5-6-13(17)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate?
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate has a molecular weight of 253.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 110779721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).