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

C17H22BF2NO3 — CID 176731502

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

(3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 176731502) has the molecular formula C17H22BF2NO3 and a molecular weight of 337.18 g/mol. Its IUPAC name is (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• PubChem CID: 176731502
• Molecular Formula: C17H22BF2NO3
• Molecular Weight: 337.18 g/mol
• Exact Mass: 337.17
• IUPAC Name: (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• SMILES: CC1(C)OB(c2cc(C(=O)N3CCC(F)C3)ccc2F)OC1(C)C
• InChI: InChI=1S/C17H22BF2NO3/c1-16(2)17(3,4)24-18(23-16)13-9-11(5-6-14(13)20)15(22)21-8-7-12(19)10-21/h5-6,9,12H,7-8,10H2,1-4H3
• InChIKey: TWJWSIHTGUQEFD-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.18
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 176731502) is (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

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

The canonical SMILES for (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2cc(C(=O)N3CCC(F)C3)ccc2F)OC1(C)C.

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

The InChIKey is TWJWSIHTGUQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF2NO3/c1-16(2)17(3,4)24-18(23-16)13-9-11(5-6-14(13)20)15(22)21-8-7-12(19)10-21/h5-6,9,12H,7-8,10H2,1-4H3.

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

(3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 337.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 176731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).