Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C₂₅H₃₂BNO₄ — CID 177164578

About Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 177164578) has the molecular formula C₂₅H₃₂BNO₄ and a molecular weight of 421.35 g/mol. Its IUPAC name is tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• PubChem CID: 177164578
• Molecular Formula: C₂₅H₃₂BNO₄
• Molecular Weight: 421.35 g/mol
• Exact Mass: 421.24
• IUPAC Name: tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• SMILES: C=C(c1ccccc1)c1cc(NC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H32BNO4/c1-17(18-12-10-9-11-13-18)20-16-19(27-22(28)29-23(2,3)4)14-15-21(20)26-30-24(5,6)25(7,8)31-26/h9-16H,1H2,2-8H3,(H,27,28)
• InChIKey: MVBOUMAUEAIXNE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.35
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The IUPAC name of Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 177164578) is tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

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

The canonical SMILES for Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is C=C(c1ccccc1)c1cc(NC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is MVBOUMAUEAIXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO4/c1-17(18-12-10-9-11-13-18)20-16-19(27-22(28)29-23(2,3)4)14-15-21(20)26-30-24(5,6)25(7,8)31-26/h9-16H,1H2,2-8H3,(H,27,28).

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

Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 421.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 177164578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177164578 — identifiers, structure, computed properties (public domain)

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