tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C29H36BN3O4 — CID 66981881

About tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 66981881) has the molecular formula C29H36BN3O4 and a molecular weight of 501.44 g/mol. Its IUPAC name is tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 66981881
• Molecular Formula: C29H36BN3O4
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.28
• IUPAC Name: tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(c2ncc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)[nH]2)CC2CC21
• InChI: InChI=1S/C29H36BN3O4/c1-27(2,3)35-26(34)33-23-14-20(23)15-24(33)25-31-16-22(32-25)19-9-8-18-13-21(11-10-17(18)12-19)30-36-28(4,5)29(6,7)37-30/h8-13,16,20,23-24H,14-15H2,1-7H3,(H,31,32)
• InChIKey: APZGZMXQBKJIEH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	5.60
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 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 66981881) is tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(c2ncc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)[nH]2)CC2CC21.

What is the InChIKey of tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is APZGZMXQBKJIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BN3O4/c1-27(2,3)35-26(34)33-23-14-20(23)15-24(33)25-31-16-22(32-25)19-9-8-18-13-21(11-10-17(18)12-19)30-36-28(4,5)29(6,7)37-30/h8-13,16,20,23-24H,14-15H2,1-7H3,(H,31,32).

What are the key properties of tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 66981881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).