tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C26H35BN2O5 — CID 170810454

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

tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810454) has the molecular formula C26H35BN2O5 and a molecular weight of 466.39 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810454
• Molecular Formula: C26H35BN2O5
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.26
• IUPAC Name: tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=Cc1ccc(Oc2ccc(N)cc2)cc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C26H35BN2O5/c1-24(2,3)32-23(30)29-17-19(27-33-25(4,5)26(6,7)34-27)16-18-8-12-21(13-9-18)31-22-14-10-20(28)11-15-22/h8-16H,17,28H2,1-7H3,(H,29,30)
• InChIKey: LBLKDBXYQUARFX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810454) is tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1ccc(Oc2ccc(N)cc2)cc1)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is LBLKDBXYQUARFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN2O5/c1-24(2,3)32-23(30)29-17-19(27-33-25(4,5)26(6,7)34-27)16-18-8-12-21(13-9-18)31-22-14-10-20(28)11-15-22/h8-16H,17,28H2,1-7H3,(H,29,30).

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

tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 466.39 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).