4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid

C₁₃H₁₈FNO₃ — CID 115220712

About 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid

4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid (PubChem CID 115220712) has the molecular formula C₁₃H₁₈FNO₃ and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
• PubChem CID: 115220712
• Molecular Formula: C₁₃H₁₈FNO₃
• Molecular Weight: 255.29 g/mol
• Exact Mass: 255.13
• IUPAC Name: 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
• SMILES: COc1ccc(CNCCC(C)C(=O)O)cc1F
• InChI: InChI=1S/C13H18FNO3/c1-9(13(16)17)5-6-15-8-10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: CHGMBIHMPVNTMT-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.29
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?

The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid (CID 115220712) is 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid.

What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?

The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid is COc1ccc(CNCCC(C)C(=O)O)cc1F.

What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?

The InChIKey is CHGMBIHMPVNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(13(16)17)5-6-15-8-10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17).

What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?

4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115220712 — identifiers, structure, computed properties (public domain)

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