2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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

C114H238N8 — CID 158865525

About 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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-3-azabicyclo[3.2.1]octane;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 158865525) has the molecular formula C114H238N8 and a molecular weight of 1721.21 g/mol. Its IUPAC name is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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-3-azabicyclo[3.2.1]octane;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: 158865525
• Molecular Formula: C114H238N8
• Molecular Weight: 1721.21 g/mol
• Exact Mass: 1719.89
• IUPAC Name: 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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.CC.CC.CC(C)(C)C1C2CCC1CN(C(C)(C)C)C2.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/2C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.4C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-14(2,3)13-11-7-8-12(13)10-16(9-11)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;4*1-2/h2*11-13H,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;4*1-2H3
• InChIKey: JBEJIRBLNLBPKN-UHFFFAOYSA-N
• XLogP: 32.20
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1721.21
LogP ≤ 5	32.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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-3-azabicyclo[3.2.1]octane;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 158865525) is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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-3-azabicyclo[3.2.1]octane;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-3-azabicyclo[3.2.1]octane;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.CC.CC.CC(C)(C)C1C2CCC1CN(C(C)(C)C)C2.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-3-azabicyclo[3.2.1]octane;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 JBEJIRBLNLBPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.4C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-14(2,3)13-11-7-8-12(13)10-16(9-11)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;4*1-2/h2*11-13H,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;4*1-2H3.

What are the key properties of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;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-3-azabicyclo[3.2.1]octane;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 1721.21 g/mol, XLogP of 32.20, 0 rotatable bonds, 0 hydrogen bond donors, and 8 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-3-azabicyclo[3.2.1]octane;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 158865525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).