1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)

C85H176N10 — CID 158943851

About 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)

1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine) (PubChem CID 158943851) has the molecular formula C85H176N10 and a molecular weight of 1338.41 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine).

Molecular Properties

• Compound Name: 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)
• PubChem CID: 158943851
• Molecular Formula: C85H176N10
• Molecular Weight: 1338.41 g/mol
• Exact Mass: 1337.41
• IUPAC Name: 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)
• SMILES: CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)N1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/2C13H26N2.4C12H25N.C11H24N2/c1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;2*1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-10(2)11-6-8-13(9-7-11)12(3,4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5/h2*10-11H,7-9H2,1-6H3;2*10H,7-9H2,1-6H3;2*10-11H,6-9H2,1-5H3;10H,6-9H2,1-5H3
• InChIKey: JKOTZISUWHUXIL-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 32.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.41
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)?

The IUPAC name of 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine) (CID 158943851) is 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine).

What is the SMILES notation for 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)?

The canonical SMILES for 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine) is CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)N1CCN(C(C)(C)C)CC1.

What is the InChIKey of 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)?

The InChIKey is JKOTZISUWHUXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H26N2.4C12H25N.C11H24N2/c1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;2*1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-10(2)11-6-8-13(9-7-11)12(3,4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5/h2*10-11H,7-9H2,1-6H3;2*10H,7-9H2,1-6H3;2*10-11H,6-9H2,1-5H3;10H,6-9H2,1-5H3.

What are the key properties of 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine)?

1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine) has a molecular weight of 1338.41 g/mol, XLogP of 19.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;bis(1,3-ditert-butylpyrrolidine) is sourced from PubChem (CID 158943851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).