(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid

C₁₁H₁₂BrFN₂O₃ — CID 172694193

About (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid

(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid (PubChem CID 172694193) has the molecular formula C₁₁H₁₂BrFN₂O₃ and a molecular weight of 319.13 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
• PubChem CID: 172694193
• Molecular Formula: C₁₁H₁₂BrFN₂O₃
• Molecular Weight: 319.13 g/mol
• Exact Mass: 318.00
• IUPAC Name: (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
• SMILES: Cc1nc(Br)n(C[C@@H]2CCO2)c1/C=C(/F)C(=O)O
• InChI: InChI=1S/C11H12BrFN2O3/c1-6-9(4-8(13)10(16)17)15(11(12)14-6)5-7-2-3-18-7/h4,7H,2-3,5H2,1H3,(H,16,17)/b8-4+/t7-/m0/s1
• InChIKey: CCCWYSPRGYAUMH-PUSOHNNWSA-N
• XLogP: 2.14
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.13
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

The IUPAC name of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid (CID 172694193) is (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

The canonical SMILES for (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid is Cc1nc(Br)n(C[C@@H]2CCO2)c1/C=C(/F)C(=O)O.

What is the InChIKey of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

The InChIKey is CCCWYSPRGYAUMH-PUSOHNNWSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-6-9(4-8(13)10(16)17)15(11(12)14-6)5-7-2-3-18-7/h4,7H,2-3,5H2,1H3,(H,16,17)/b8-4+/t7-/m0/s1.

What are the key properties of (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

(E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid has a molecular weight of 319.13 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-bromo-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 172694193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172694193 — identifiers, structure, computed properties (public domain)

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