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

C11H11F2NO3 — CID 105411814

IUPAC3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1cc(F)cc(F)c1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-11(9(14)15,10(16)17)5-6-2-7(12)4-8(13)3-6/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyQBYQWGMBMZNQFM-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.08
Rot. Bonds4

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

3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 105411814) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID105411814
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1cc(F)cc(F)c1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-11(9(14)15,10(16)17)5-6-2-7(12)4-8(13)3-6/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyQBYQWGMBMZNQFM-UHFFFAOYSA-N
XLogP1.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 105411814) is 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid is CC(Cc1cc(F)cc(F)c1)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is QBYQWGMBMZNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-11(9(14)15,10(16)17)5-6-2-7(12)4-8(13)3-6/h2-4H,5H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 105411814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).