4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid

C13H16FNO4 — CID 98033360

IUPAC4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESCCOc1ccc(CNC(=O)CCC(=O)O)cc1F
InChIInChI=1S/C13H16FNO4/c1-2-19-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFRLSSQYYTBERCB-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.71
Rot. Bonds7

About 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid

4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 98033360) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID98033360
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESCCOc1ccc(CNC(=O)CCC(=O)O)cc1F
InChIInChI=1S/C13H16FNO4/c1-2-19-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFRLSSQYYTBERCB-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051
4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20991295
3-amino-N-[(3-chloro-4-ethoxyphenyl)methyl]propanamide
CID 98784594
4-amino-N-[2-(4-ethoxy-3-fluorophenyl)ethyl]butanamide
CID 115155420
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid (CID 98033360) is 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid is CCOc1ccc(CNC(=O)CCC(=O)O)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is FRLSSQYYTBERCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-2-19-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid?
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 98033360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).