2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane

C65H133N5 — CID 158546855

About 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane

2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane (PubChem CID 158546855) has the molecular formula C65H133N5 and a molecular weight of 984.81 g/mol. Its IUPAC name is 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane.

Molecular Properties

• Compound Name: 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane
• PubChem CID: 158546855
• Molecular Formula: C65H133N5
• Molecular Weight: 984.81 g/mol
• Exact Mass: 984.06
• IUPAC Name: 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane
• SMILES: CC.CC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC1CCC(C(C)(C)C)N1C(C)(C)C
• InChI: InChI=1S/2C13H25N.C13H27N.2C12H25N.C2H6/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-10-8-9-11(12(2,3)4)14(10)13(5,6)7;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-2/h2*9-11H,7-8H2,1-6H3;10-11H,8-9H2,1-7H3;2*10H,7-9H2,1-6H3;1-2H3
• InChIKey: HPFLHJNBQFBAIX-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.81
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane?

The IUPAC name of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane (CID 158546855) is 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane.

What is the SMILES notation for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane?

The canonical SMILES for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane is CC.CC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC1CCC(C(C)(C)C)N1C(C)(C)C.

What is the InChIKey of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane?

The InChIKey is HPFLHJNBQFBAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25N.C13H27N.2C12H25N.C2H6/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-10-8-9-11(12(2,3)4)14(10)13(5,6)7;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-2/h2*9-11H,7-8H2,1-6H3;10-11H,8-9H2,1-7H3;2*10H,7-9H2,1-6H3;1-2H3.

What are the key properties of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane?

2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane has a molecular weight of 984.81 g/mol, XLogP of 17.75, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane is sourced from PubChem (CID 158546855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).