3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid

C10H10FNO3 — CID 116924244

IUPAC3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1ccccc1F
InChIInChI=1S/C10H10FNO3/c1-12-8(10(14)15)9(13)6-4-2-3-5-7(6)11/h2-5,8,12H,1H3,(H,14,15)
InChIKeyKYQLKMBJSAYOLC-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.68
Rot. Bonds4

About 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid

3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924244) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924244
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1ccccc1F
InChIInChI=1S/C10H10FNO3/c1-12-8(10(14)15)9(13)6-4-2-3-5-7(6)11/h2-5,8,12H,1H3,(H,14,15)
InChIKeyKYQLKMBJSAYOLC-UHFFFAOYSA-N
XLogP0.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924216
3-(2-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924250
1-(2-fluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456290
ethane;2-fluorobenzoic acid
CID 91182768
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
ethane;2-fluoro-N-methylbenzamide
CID 178102327
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
3-(2-fluorophenyl)-2-methyl-3-oxopropanal
CID 112677228
2-amino-1-(2-fluorophenyl)-2-methoxyethanone
CID 57287151
2-(dimethylamino)-1-(2-fluorophenyl)butan-1-one
CID 174768245
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid (CID 116924244) is 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is KYQLKMBJSAYOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-12-8(10(14)15)9(13)6-4-2-3-5-7(6)11/h2-5,8,12H,1H3,(H,14,15).
What are the key properties of 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 211.19 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).