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

C13H16FNO4 — CID 94696051

IUPACmethyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-18-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyRUPICXSCSKFLKL-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.40
Rot. Bonds6

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

methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate (PubChem CID 94696051) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
PubChem CID94696051
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-18-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyRUPICXSCSKFLKL-UHFFFAOYSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
3-(3-fluoro-4-methoxyphenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003498
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 115158215
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 110780014
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 51275994
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate (CID 94696051) is methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(OC)c(F)c1.
What is the InChIKey of methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate?
The InChIKey is RUPICXSCSKFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-18-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate?
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate has a molecular weight of 269.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 94696051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).