(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H18BN3O7 — CID 147437718

About (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147437718) has the molecular formula C16H18BN3O7 and a molecular weight of 375.15 g/mol. Its IUPAC name is (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 147437718
• Molecular Formula: C16H18BN3O7
• Molecular Weight: 375.15 g/mol
• Exact Mass: 375.12
• IUPAC Name: (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1nnc(CO)c1CO
• InChI: InChI=1S/C16H18BN3O7/c21-7-13-14(8-22)20(19-18-13)6-11(23)5-10-4-9-2-1-3-12(16(24)25)15(9)27-17(10)26/h1-3,10,21-22,26H,4-8H2,(H,24,25)/t10-/m1/s1
• InChIKey: DVPLJCOYXIHSGV-SNVBAGLBSA-N
• XLogP: -0.59
• TPSA: 155.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.15
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	4
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 (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147437718) is (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1nnc(CO)c1CO.

What is the InChIKey of (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is DVPLJCOYXIHSGV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18BN3O7/c21-7-13-14(8-22)20(19-18-13)6-11(23)5-10-4-9-2-1-3-12(16(24)25)15(9)27-17(10)26/h1-3,10,21-22,26H,4-8H2,(H,24,25)/t10-/m1/s1.

What are the key properties of (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 375.15 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147437718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).