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

C18H19BN4O8 — CID 168845609

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

3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 168845609) has the molecular formula C18H19BN4O8 and a molecular weight of 430.18 g/mol. Its IUPAC name is 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 168845609
• Molecular Formula: C18H19BN4O8
• Molecular Weight: 430.18 g/mol
• Exact Mass: 430.13
• IUPAC Name: 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)Cn1cc(CC(=O)N2CC(OC3Cc4cccc(C(=O)O)c4OB3O)C2)nn1
• InChI: InChI=1S/C18H19BN4O8/c24-15(5-11-6-23(21-20-11)9-16(25)26)22-7-12(8-22)30-14-4-10-2-1-3-13(18(27)28)17(10)31-19(14)29/h1-3,6,12,14,29H,4-5,7-9H2,(H,25,26)(H,27,28)
• InChIKey: SBMLPPSXXSFIQA-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 164.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.18
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	3
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 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 168845609) is 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)Cn1cc(CC(=O)N2CC(OC3Cc4cccc(C(=O)O)c4OB3O)C2)nn1.

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

The InChIKey is SBMLPPSXXSFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN4O8/c24-15(5-11-6-23(21-20-11)9-16(25)26)22-7-12(8-22)30-14-4-10-2-1-3-13(18(27)28)17(10)31-19(14)29/h1-3,6,12,14,29H,4-5,7-9H2,(H,25,26)(H,27,28).

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

3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 430.18 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 168845609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).