4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane

C35H58N4O8 — CID 177168791

About 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane

4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane (PubChem CID 177168791) has the molecular formula C35H58N4O8 and a molecular weight of 662.87 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane.

Molecular Properties

• Compound Name: 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
• PubChem CID: 177168791
• Molecular Formula: C35H58N4O8
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.43
• IUPAC Name: 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
• SMILES: CC.CC.O=C(OCCCCOC(=O)C1C2CNC1C2)C1C2CNC1C2.O=C(OCCCOC(=O)C1C2CNC1C2)C1C2CNC1C2
• InChI: InChI=1S/C16H24N2O4.C15H22N2O4.2C2H6/c19-15(13-9-5-11(13)17-7-9)21-3-1-2-4-22-16(20)14-10-6-12(14)18-8-10;18-14(12-8-4-10(12)16-6-8)20-2-1-3-21-15(19)13-9-5-11(13)17-7-9;2*1-2/h9-14,17-18H,1-8H2;8-13,16-17H,1-7H2;2*1-2H3
• InChIKey: LPSPSPTYDHJXBN-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane?

The IUPAC name of 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane (CID 177168791) is 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane.

What is the SMILES notation for 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane?

The canonical SMILES for 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane is CC.CC.O=C(OCCCCOC(=O)C1C2CNC1C2)C1C2CNC1C2.O=C(OCCCOC(=O)C1C2CNC1C2)C1C2CNC1C2.

What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane?

The InChIKey is LPSPSPTYDHJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.C15H22N2O4.2C2H6/c19-15(13-9-5-11(13)17-7-9)21-3-1-2-4-22-16(20)14-10-6-12(14)18-8-10;18-14(12-8-4-10(12)16-6-8)20-2-1-3-21-15(19)13-9-5-11(13)17-7-9;2*1-2/h9-14,17-18H,1-8H2;8-13,16-17H,1-7H2;2*1-2H3.

What are the key properties of 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane?

4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane has a molecular weight of 662.87 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane is sourced from PubChem (CID 177168791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).