2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid

C13H16FNO4 — CID 114900026

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1cccc(OC)c1F)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-13(12(17)18,11(16)15-2)7-8-5-4-6-9(19-3)10(8)14/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZZFKDCYNEIJWEK-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.21
Rot. Bonds5

About 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid

2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid (PubChem CID 114900026) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
PubChem CID114900026
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1cccc(OC)c1F)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-13(12(17)18,11(16)15-2)7-8-5-4-6-9(19-3)10(8)14/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZZFKDCYNEIJWEK-UHFFFAOYSA-N
XLogP1.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.21
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

2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900104
3-(2-fluoro-3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 104794636
4-(2-methoxyphenoxy)-2-methyl-2-(methylcarbamoyl)butanoic acid
CID 114900217
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-[(2-fluoro-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104791725
3-(2-acetamido-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117417062
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
1-anilino-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 116555441
(2-fluoro-3-methoxyphenyl)carbamic acid
CID 66876605
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
1-(2-fluoro-3-methoxyphenyl)-2-(4-methylphenyl)propan-2-ol
CID 104793000
2-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]butan-1-ol
CID 113453954

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid (CID 114900026) is 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid is CNC(=O)C(C)(Cc1cccc(OC)c1F)C(=O)O.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The InChIKey is ZZFKDCYNEIJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(12(17)18,11(16)15-2)7-8-5-4-6-9(19-3)10(8)14/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 114900026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).