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

C19H21BN4O7 — CID 159221279

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

2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159221279) has the molecular formula C19H21BN4O7 and a molecular weight of 428.21 g/mol. Its IUPAC name is 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 159221279
• Molecular Formula: C19H21BN4O7
• Molecular Weight: 428.21 g/mol
• Exact Mass: 428.15
• IUPAC Name: 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC(=O)Cn1cc(CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)nn1
• InChI: InChI=1S/C19H21BN4O7/c1-11(25)7-24-8-13(21-22-24)6-16(26)23-9-14(10-23)30-15-3-2-12-4-5-20(29)31-18(12)17(15)19(27)28/h2-3,8,14,29H,4-7,9-10H2,1H3,(H,27,28)
• InChIKey: KRSIFKPZMLLQMI-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.21
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159221279) is 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-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-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)Cn1cc(CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)nn1.

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

The InChIKey is KRSIFKPZMLLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN4O7/c1-11(25)7-24-8-13(21-22-24)6-16(26)23-9-14(10-23)30-15-3-2-12-4-5-20(29)31-18(12)17(15)19(27)28/h2-3,8,14,29H,4-7,9-10H2,1H3,(H,27,28).

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

2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 428.21 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-[1-[2-[1-(2-oxopropyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159221279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).