3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid

C11H12FNO3 — CID 44541626

IUPAC3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3/c1-7(11(15)16)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAORMVSCJGDYVEQ-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.16
Rot. Bonds4

About 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 44541626) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID44541626
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3/c1-7(11(15)16)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAORMVSCJGDYVEQ-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.16
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-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid (CID 44541626) is 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is AORMVSCJGDYVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(11(15)16)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 44541626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).