2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid

C12H13F2NO3 — CID 114900104

IUPAC2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-12(11(17)18,10(16)15-2)6-7-5-8(13)3-4-9(7)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQAGSOZCLWBAPPW-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.34
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid

2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid (PubChem CID 114900104) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
PubChem CID114900104
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-12(11(17)18,10(16)15-2)6-7-5-8(13)3-4-9(7)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQAGSOZCLWBAPPW-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838238
2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900026
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612
2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900344
2-[2-(2,5-difluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115128075
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899883
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
CID 78950760

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid (CID 114900104) is 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid is CNC(=O)C(C)(Cc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The InChIKey is QAGSOZCLWBAPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-12(11(17)18,10(16)15-2)6-7-5-8(13)3-4-9(7)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 114900104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).