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

C16H28BNO4 — CID 175049062

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

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 175049062) has the molecular formula C16H28BNO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
• PubChem CID: 175049062
• Molecular Formula: C16H28BNO4
• Molecular Weight: 309.22 g/mol
• Exact Mass: 309.21
• IUPAC Name: tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C12CC1CNC2B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C16H28BNO4/c1-13(2,3)20-12(19)16-8-10(16)9-18-11(16)17-21-14(4,5)15(6,7)22-17/h10-11,18H,8-9H2,1-7H3
• InChIKey: HBJPFVANMCMWLV-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.22
LogP ≤ 5	1.94
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 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 175049062) is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is CC(C)(C)OC(=O)C12CC1CNC2B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is HBJPFVANMCMWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4/c1-13(2,3)20-12(19)16-8-10(16)9-18-11(16)17-21-14(4,5)15(6,7)22-17/h10-11,18H,8-9H2,1-7H3.

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

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 309.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 175049062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).