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

C18H25BN2O5 — CID 170808381

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

methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate (PubChem CID 170808381) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
• PubChem CID: 170808381
• Molecular Formula: C18H25BN2O5
• Molecular Weight: 360.22 g/mol
• Exact Mass: 360.19
• IUPAC Name: methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C18H25BN2O5/c1-12(22)21-11-14(19-25-17(2,3)18(4,5)26-19)9-13-10-20-8-7-15(13)16(23)24-6/h7-10H,11H2,1-6H3,(H,21,22)
• InChIKey: DGCRUFWSVMKZPL-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.22
LogP ≤ 5	2.02
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 methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate?

The IUPAC name of methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate (CID 170808381) is methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate.

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

The canonical SMILES for methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate is COC(=O)c1ccncc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is DGCRUFWSVMKZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O5/c1-12(22)21-11-14(19-25-17(2,3)18(4,5)26-19)9-13-10-20-8-7-15(13)16(23)24-6/h7-10H,11H2,1-6H3,(H,21,22).

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

methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate has a molecular weight of 360.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate is sourced from PubChem (CID 170808381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).