1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

C17H30BNO3 — CID 141433411

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 141433411) has the molecular formula C17H30BNO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
• PubChem CID: 141433411
• Molecular Formula: C17H30BNO3
• Molecular Weight: 307.24 g/mol
• Exact Mass: 307.23
• IUPAC Name: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
• InChI: InChI=1S/C17H30BNO3/c1-6-7-8-9-15(20)19-12-10-14(11-13-19)18-21-16(2,3)17(4,5)22-18/h10H,6-9,11-13H2,1-5H3
• InChIKey: JIPVFLBAMYLXRZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.24
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?

The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 141433411) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?

The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CCCCCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.

What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?

The InChIKey is JIPVFLBAMYLXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO3/c1-6-7-8-9-15(20)19-12-10-14(11-13-19)18-21-16(2,3)17(4,5)22-18/h10H,6-9,11-13H2,1-5H3.

What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 307.24 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 141433411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).