4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid

C17H23BN2O5 — CID 170808045

About 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid

4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 170808045) has the molecular formula C17H23BN2O5 and a molecular weight of 346.19 g/mol. Its IUPAC name is 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
• PubChem CID: 170808045
• Molecular Formula: C17H23BN2O5
• Molecular Weight: 346.19 g/mol
• Exact Mass: 346.17
• IUPAC Name: 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
• SMILES: CC(=O)NCC(=Cc1ccnc(C(=O)O)c1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C17H23BN2O5/c1-11(21)20-10-13(18-24-16(2,3)17(4,5)25-18)8-12-6-7-19-14(9-12)15(22)23/h6-9H,10H2,1-5H3,(H,20,21)(H,22,23)
• InChIKey: ASOWEGNYJUDHJQ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.19
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid (CID 170808045) is 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid is CC(=O)NCC(=Cc1ccnc(C(=O)O)c1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid?

The InChIKey is ASOWEGNYJUDHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O5/c1-11(21)20-10-13(18-24-16(2,3)17(4,5)25-18)8-12-6-7-19-14(9-12)15(22)23/h6-9H,10H2,1-5H3,(H,20,21)(H,22,23).

What are the key properties of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid?

4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 346.19 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170808045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).