2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H19BN2O6 — CID 142513936

About 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142513936) has the molecular formula C15H19BN2O6 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 142513936
• Molecular Formula: C15H19BN2O6
• Molecular Weight: 334.14 g/mol
• Exact Mass: 334.13
• IUPAC Name: 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: [H]/N=C(\COC)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
• InChI: InChI=1S/C15H19BN2O6/c1-22-8-12(17)18-6-10(7-18)23-11-3-2-9-4-5-16(21)24-14(9)13(11)15(19)20/h2-3,10,17,21H,4-8H2,1H3,(H,19,20)/b17-12+
• InChIKey: OHAJRRJFZHHALJ-SFQUDFHCSA-N
• XLogP: 0.49
• TPSA: 112.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.14
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
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 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142513936) is 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is [H]/N=C(\COC)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.

What is the InChIKey of 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is OHAJRRJFZHHALJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H19BN2O6/c1-22-8-12(17)18-6-10(7-18)23-11-3-2-9-4-5-16(21)24-14(9)13(11)15(19)20/h2-3,10,17,21H,4-8H2,1H3,(H,19,20)/b17-12+.

What are the key properties of 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 334.14 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-[1-(2-methoxyethanimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142513936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).