4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid

C14H18FNO4 — CID 82098898

IUPAC4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
SMILESCN(CCO)CC(CC(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO4/c1-16(6-7-17)9-11(8-13(18)19)14(20)10-2-4-12(15)5-3-10/h2-5,11,17H,6-9H2,1H3,(H,18,19)
InChIKeyJHFWXBODECXXDK-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.02
Rot. Bonds8

About 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid

4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid (PubChem CID 82098898) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
PubChem CID82098898
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
SMILESCN(CCO)CC(CC(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO4/c1-16(6-7-17)9-11(8-13(18)19)14(20)10-2-4-12(15)5-3-10/h2-5,11,17H,6-9H2,1H3,(H,18,19)
InChIKeyJHFWXBODECXXDK-UHFFFAOYSA-N
XLogP1.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098895
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098886
3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 82098864
5-amino-3-(4-fluorobenzoyl)pentanoic acid
CID 171115074
4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid
CID 82098871
3-[2,2-difluoroethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 84597537
3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82098878
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
CID 82214526
3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098830
1-(4-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]propan-2-one
CID 62052606

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid (CID 82098898) is 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid is CN(CCO)CC(CC(=O)O)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The InChIKey is JHFWXBODECXXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-16(6-7-17)9-11(8-13(18)19)14(20)10-2-4-12(15)5-3-10/h2-5,11,17H,6-9H2,1H3,(H,18,19).
What are the key properties of 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 82098898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).