2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane

C93H191N7 — CID 157188565

About 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane

2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane (PubChem CID 157188565) has the molecular formula C93H191N7 and a molecular weight of 1407.60 g/mol. Its IUPAC name is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane.

Molecular Properties

• Compound Name: 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
• PubChem CID: 157188565
• Molecular Formula: C93H191N7
• Molecular Weight: 1407.60 g/mol
• Exact Mass: 1406.52
• IUPAC Name: 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
• SMILES: CC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)CC1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
• InChI: InChI=1S/C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6;1-13(2,3)12-8-7-10-15(11-9-12)14(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;12H,7-11H2,1-6H3;11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;1-2H3
• InChIKey: APKPSHOCIJLLIF-UHFFFAOYSA-N
• XLogP: 25.33
• TPSA: 22.68 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.60
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?

The IUPAC name of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane (CID 157188565) is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane.

What is the SMILES notation for 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?

The canonical SMILES for 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane is CC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)CC1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.

What is the InChIKey of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?

The InChIKey is APKPSHOCIJLLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6;1-13(2,3)12-8-7-10-15(11-9-12)14(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;12H,7-11H2,1-6H3;11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;1-2H3.

What are the key properties of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?

2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane has a molecular weight of 1407.60 g/mol, XLogP of 25.33, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane is sourced from PubChem (CID 157188565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).