3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid

C12H14FNO3 — CID 115163578

IUPAC3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
SMILESCN(CCc1ccc(F)cc1)C(=O)CC(=O)O
InChIInChI=1S/C12H14FNO3/c1-14(11(15)8-12(16)17)7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyPXCCQIDJXJFMRA-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.30
Rot. Bonds5

About 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid

3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid (PubChem CID 115163578) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
PubChem CID115163578
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
SMILESCN(CCc1ccc(F)cc1)C(=O)CC(=O)O
InChIInChI=1S/C12H14FNO3/c1-14(11(15)8-12(16)17)7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyPXCCQIDJXJFMRA-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic 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

N-[2-(4-fluorophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 115158335
3-amino-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 119297962
3-amino-N-[2-(4-fluorophenyl)ethyl]-N,3-dimethylbutanamide
CID 115155081
N-[2-(4-fluorophenyl)ethyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119739080
4-amino-N-[2-(4-fluorophenyl)ethyl]-N-methylpentanamide
CID 115156807
N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide
CID 115176585
4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
CID 142214555
2-amino-N-[2-(4-fluorophenyl)ethyl]-N-methyl-2-phenylpropanamide;hydrochloride
CID 120589650
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834
4-fluoro-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 112993682
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid (CID 115163578) is 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid is CN(CCc1ccc(F)cc1)C(=O)CC(=O)O.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
The InChIKey is PXCCQIDJXJFMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-14(11(15)8-12(16)17)7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).