[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate

C22H28BNO6 — CID 71658420

About [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate

[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate (PubChem CID 71658420) has the molecular formula C22H28BNO6 and a molecular weight of 413.28 g/mol. Its IUPAC name is [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
• PubChem CID: 71658420
• Molecular Formula: C22H28BNO6
• Molecular Weight: 413.28 g/mol
• Exact Mass: 413.20
• IUPAC Name: [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
• SMILES: COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1COC(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C22H28BNO6/c1-21(2)22(3,4)30-23(29-21)17-9-8-16(19(12-17)27-5)14-28-20(26)24-18-10-6-15(13-25)7-11-18/h6-12,25H,13-14H2,1-5H3,(H,24,26)
• InChIKey: ILALJEXNRIKIHQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.28
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate?

The IUPAC name of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate (CID 71658420) is [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate.

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

The canonical SMILES for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1COC(=O)Nc1ccc(CO)cc1.

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

The InChIKey is ILALJEXNRIKIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO6/c1-21(2)22(3,4)30-23(29-21)17-9-8-16(19(12-17)27-5)14-28-20(26)24-18-10-6-15(13-25)7-11-18/h6-12,25H,13-14H2,1-5H3,(H,24,26).

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

[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate has a molecular weight of 413.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 71658420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).