[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone

C17H23BClNO4 — CID 176731186

About [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone

[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 176731186) has the molecular formula C17H23BClNO4 and a molecular weight of 351.64 g/mol. Its IUPAC name is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone
• PubChem CID: 176731186
• Molecular Formula: C17H23BClNO4
• Molecular Weight: 351.64 g/mol
• Exact Mass: 351.14
• IUPAC Name: [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone
• SMILES: COC1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1
• InChI: InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)11-6-7-13(14(19)8-11)15(21)20-9-12(10-20)22-5/h6-8,12H,9-10H2,1-5H3
• InChIKey: WAZXHWCVPWYEAE-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.64
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone?

The IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone (CID 176731186) is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone.

What is the SMILES notation for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone?

The canonical SMILES for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1.

What is the InChIKey of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone?

The InChIKey is WAZXHWCVPWYEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)11-6-7-13(14(19)8-11)15(21)20-9-12(10-20)22-5/h6-8,12H,9-10H2,1-5H3.

What are the key properties of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone?

[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 351.64 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 176731186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).