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

C16H17BN4O6 — CID 152933193

IUPAC2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OC2CN(C(=O)Cn3ccnn3)C2)ccc2c1OB(O)CC2
InChIInChI=1S/C16H17BN4O6/c22-13(9-21-6-5-18-19-21)20-7-11(8-20)26-12-2-1-10-3-4-17(25)27-15(10)14(12)16(23)24/h1-2,5-6,11,25H,3-4,7-9H2,(H,23,24)
InChIKeyULJGZTFTRFPKTG-UHFFFAOYSA-N
MW372.15 g/mol
LogP-0.32
Rot. Bonds5

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

2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 152933193) has the molecular formula C16H17BN4O6 and a molecular weight of 372.15 g/mol. Its IUPAC name is 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID152933193
Molecular FormulaC16H17BN4O6
Molecular Weight372.15 g/mol
Exact Mass372.12
IUPAC Name2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OC2CN(C(=O)Cn3ccnn3)C2)ccc2c1OB(O)CC2
InChIInChI=1S/C16H17BN4O6/c22-13(9-21-6-5-18-19-21)20-7-11(8-20)26-12-2-1-10-3-4-17(25)27-15(10)14(12)16(23)24/h1-2,5-6,11,25H,3-4,7-9H2,(H,23,24)
InChIKeyULJGZTFTRFPKTG-UHFFFAOYSA-N
XLogP-0.32
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 152933193) is 2-hydroxy-7-[1-[2-(triazol-1-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-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)Cn3ccnn3)C2)ccc2c1OB(O)CC2.
What is the InChIKey of 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ULJGZTFTRFPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN4O6/c22-13(9-21-6-5-18-19-21)20-7-11(8-20)26-12-2-1-10-3-4-17(25)27-15(10)14(12)16(23)24/h1-2,5-6,11,25H,3-4,7-9H2,(H,23,24).
What are the key properties of 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 372.15 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[1-[2-(triazol-1-yl)acetyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 152933193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).