ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate

C19H27BN2O5 — CID 170808547

About ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate

ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate (PubChem CID 170808547) has the molecular formula C19H27BN2O5 and a molecular weight of 374.25 g/mol. Its IUPAC name is ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate
• PubChem CID: 170808547
• Molecular Formula: C19H27BN2O5
• Molecular Weight: 374.25 g/mol
• Exact Mass: 374.20
• IUPAC Name: ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)n1
• InChI: InChI=1S/C19H27BN2O5/c1-7-25-17(24)16-10-8-9-15(22-16)11-14(12-21-13(2)23)20-26-18(3,4)19(5,6)27-20/h8-11H,7,12H2,1-6H3,(H,21,23)
• InChIKey: QABIEAPFSJQKRI-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.25
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate (CID 170808547) is ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)n1.

What is the InChIKey of ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

The InChIKey is QABIEAPFSJQKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O5/c1-7-25-17(24)16-10-8-9-15(22-16)11-14(12-21-13(2)23)20-26-18(3,4)19(5,6)27-20/h8-11H,7,12H2,1-6H3,(H,21,23).

What are the key properties of ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 170808547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).