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

C27H34BNO5 — CID 156725453

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

tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate (PubChem CID 156725453) has the molecular formula C27H34BNO5 and a molecular weight of 463.38 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate
• PubChem CID: 156725453
• Molecular Formula: C27H34BNO5
• Molecular Weight: 463.38 g/mol
• Exact Mass: 463.25
• IUPAC Name: tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(-c2ccc3occ(CB4OC(C)(C)C(C)(C)O4)c3c2)c1
• InChI: InChI=1S/C27H34BNO5/c1-25(2,3)32-24(30)29-16-18-9-8-10-19(13-18)20-11-12-23-22(14-20)21(17-31-23)15-28-33-26(4,5)27(6,7)34-28/h8-14,17H,15-16H2,1-7H3,(H,29,30)
• InChIKey: AYTYPZGKDJTQBO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 69.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	6.30
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-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate (CID 156725453) is tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2ccc3occ(CB4OC(C)(C)C(C)(C)O4)c3c2)c1.

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

The InChIKey is AYTYPZGKDJTQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BNO5/c1-25(2,3)32-24(30)29-16-18-9-8-10-19(13-18)20-11-12-23-22(14-20)21(17-31-23)15-28-33-26(4,5)27(6,7)34-28/h8-14,17H,15-16H2,1-7H3,(H,29,30).

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

tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate has a molecular weight of 463.38 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 156725453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).