(3,4-dichlorophenyl) 2-amino-2-methylpropanoate

C₁₀H₁₁Cl₂NO₂ — CID 90947932

About (3,4-dichlorophenyl) 2-amino-2-methylpropanoate

(3,4-dichlorophenyl) 2-amino-2-methylpropanoate (PubChem CID 90947932) has the molecular formula C₁₀H₁₁Cl₂NO₂ and a molecular weight of 248.11 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2-amino-2-methylpropanoate.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl) 2-amino-2-methylpropanoate
• PubChem CID: 90947932
• Molecular Formula: C₁₀H₁₁Cl₂NO₂
• Molecular Weight: 248.11 g/mol
• Exact Mass: 247.02
• IUPAC Name: (3,4-dichlorophenyl) 2-amino-2-methylpropanoate
• SMILES: CC(C)(N)C(=O)Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C10H11Cl2NO2/c1-10(2,13)9(14)15-6-3-4-7(11)8(12)5-6/h3-5H,13H2,1-2H3
• InChIKey: FOYABIZRXXZFSE-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.11
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2-amino-2-methylpropanoate?

The IUPAC name of (3,4-dichlorophenyl) 2-amino-2-methylpropanoate (CID 90947932) is (3,4-dichlorophenyl) 2-amino-2-methylpropanoate.

What is the SMILES notation for (3,4-dichlorophenyl) 2-amino-2-methylpropanoate?

The canonical SMILES for (3,4-dichlorophenyl) 2-amino-2-methylpropanoate is CC(C)(N)C(=O)Oc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (3,4-dichlorophenyl) 2-amino-2-methylpropanoate?

The InChIKey is FOYABIZRXXZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-10(2,13)9(14)15-6-3-4-7(11)8(12)5-6/h3-5H,13H2,1-2H3.

What are the key properties of (3,4-dichlorophenyl) 2-amino-2-methylpropanoate?

(3,4-dichlorophenyl) 2-amino-2-methylpropanoate has a molecular weight of 248.11 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl) 2-amino-2-methylpropanoate is sourced from PubChem (CID 90947932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90947932 — identifiers, structure, computed properties (public domain)

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