2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H18BN3O6 — CID 151821203

About 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151821203) has the molecular formula C17H18BN3O6 and a molecular weight of 371.16 g/mol. Its IUPAC name is 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 151821203
• Molecular Formula: C17H18BN3O6
• Molecular Weight: 371.16 g/mol
• Exact Mass: 371.13
• IUPAC Name: 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1c(OC2CN(C(=O)Cc3cnc[nH]3)C2)ccc2c1OB(O)CC2
• InChI: InChI=1S/C17H18BN3O6/c22-14(5-11-6-19-9-20-11)21-7-12(8-21)26-13-2-1-10-3-4-18(25)27-16(10)15(13)17(23)24/h1-2,6,9,12,25H,3-5,7-8H2,(H,19,20)(H,23,24)
• InChIKey: SCRABAQQMGRKAV-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.16
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151821203) is 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)Cc3cnc[nH]3)C2)ccc2c1OB(O)CC2.

What is the InChIKey of 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is SCRABAQQMGRKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN3O6/c22-14(5-11-6-19-9-20-11)21-7-12(8-21)26-13-2-1-10-3-4-18(25)27-16(10)15(13)17(23)24/h1-2,6,9,12,25H,3-5,7-8H2,(H,19,20)(H,23,24).

What are the key properties of 2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

2-hydroxy-7-[1-[2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 371.16 g/mol, XLogP of 0.36, 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-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151821203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).