tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C23H28BF2NO5 — CID 177164506

About tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 177164506) has the molecular formula C23H28BF2NO5 and a molecular weight of 447.29 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• PubChem CID: 177164506
• Molecular Formula: C23H28BF2NO5
• Molecular Weight: 447.29 g/mol
• Exact Mass: 447.20
• IUPAC Name: tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(Oc2ccccc2F)c1F
• InChI: InChI=1S/C23H28BF2NO5/c1-21(2,3)30-20(28)27-16-13-12-14(24-31-22(4,5)23(6,7)32-24)19(18(16)26)29-17-11-9-8-10-15(17)25/h8-13H,1-7H3,(H,27,28)
• InChIKey: ZMPOYXWYIDRWFL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.29
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 177164506) is tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(Oc2ccccc2F)c1F.

What is the InChIKey of tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The InChIKey is ZMPOYXWYIDRWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BF2NO5/c1-21(2,3)30-20(28)27-16-13-12-14(24-31-22(4,5)23(6,7)32-24)19(18(16)26)29-17-11-9-8-10-15(17)25/h8-13H,1-7H3,(H,27,28).

What are the key properties of tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 447.29 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 177164506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).