3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid

C₁₃H₁₈BN₃O₆ — CID 142513905

About 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid

3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid (PubChem CID 142513905) has the molecular formula C₁₃H₁₈BN₃O₆ and a molecular weight of 323.11 g/mol. Its IUPAC name is 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
• PubChem CID: 142513905
• Molecular Formula: C₁₃H₁₈BN₃O₆
• Molecular Weight: 323.11 g/mol
• Exact Mass: 323.13
• IUPAC Name: 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
• SMILES: [H]/N=C(\N)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
• InChI: InChI=1S/C13H18BN3O6/c15-13(16)17-5-8(6-17)23-9-2-1-7(3-4-14(21)22)11(18)10(9)12(19)20/h1-2,8,18,21-22H,3-6H2,(H3,15,16)(H,19,20)
• InChIKey: KMMPBHQCUIFERN-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 160.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.11
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid?

The IUPAC name of 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid (CID 142513905) is 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid.

What is the SMILES notation for 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid?

The canonical SMILES for 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid is [H]/N=C(\N)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.

What is the InChIKey of 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid?

The InChIKey is KMMPBHQCUIFERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O6/c15-13(16)17-5-8(6-17)23-9-2-1-7(3-4-14(21)22)11(18)10(9)12(19)20/h1-2,8,18,21-22H,3-6H2,(H3,15,16)(H,19,20).

What are the key properties of 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid?

3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid has a molecular weight of 323.11 g/mol, XLogP of -0.94, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid is sourced from PubChem (CID 142513905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142513905 — identifiers, structure, computed properties (public domain)

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