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

C44H89N3 — CID 159924688

IUPAC2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;ethane
SMILESCC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H29N.C14H27N.C13H27N.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;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;11H,7-10H2,1-6H3;1-2H3
InChIKeyNYVXKKIOYDODCC-UHFFFAOYSA-N
MW660.22 g/mol
LogP12.18
Rot. Bonds

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

2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;ethane (PubChem CID 159924688) has the molecular formula C44H89N3 and a molecular weight of 660.22 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-butylpiperidine;ethane.

Molecular Properties

Compound Name2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;ethane
PubChem CID159924688
Molecular FormulaC44H89N3
Molecular Weight660.22 g/mol
Exact Mass659.71
IUPAC Name2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;ethane
SMILESCC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H29N.C14H27N.C13H27N.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;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;11H,7-10H2,1-6H3;1-2H3
InChIKeyNYVXKKIOYDODCC-UHFFFAOYSA-N
XLogP12.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.22
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane
CID 130253240
5-Tert-butyl-2-[5-(1-tert-butylpyrrolidin-2-yl)-2,5-dimethylhexan-2-yl]-2-azabicyclo[2.2.1]heptane
CID 130253305
3-Tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,5-dimethylhexan-2-yl]-8-azabicyclo[3.2.1]octane
CID 130253481
3-Tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane
CID 134186103
3-Tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-5-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane
CID 134411015
3-Tert-butyl-8-[5-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2-methylhexan-2-yl]-8-azabicyclo[3.2.1]octane
CID 138549964
8-[2-Methyl-1-(2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]-8-azabicyclo[3.2.1]octane
CID 155454850
1,4-Diethylpiperidine;8-ethyl-3,3-dimethyl-8-azabicyclo[3.2.1]octane;8-ethyl-3-methyl-8-azabicyclo[3.2.1]octane;methane
CID 159089412
1,2-Ditert-butylpiperidine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine
CID 159835138
3,8-Di(propan-2-yl)-8-azabicyclo[3.2.1]octane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 160202769
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 160505363
3-Tert-butyl-1-propan-2-ylpiperidine;3-tert-butyl-1-propan-2-ylpyrrolidine;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;1,4-di(propan-2-yl)piperidine
CID 160707669

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-butylpiperidine;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-butylpiperidine;ethane (CID 159924688) is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;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-butylpiperidine;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-butylpiperidine;ethane is CC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)CC1.
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-butylpiperidine;ethane?
The InChIKey is NYVXKKIOYDODCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.C14H27N.C13H27N.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;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;11H,7-10H2,1-6H3;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-butylpiperidine;ethane?
2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;ethane has a molecular weight of 660.22 g/mol, XLogP of 12.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 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-butylpiperidine;ethane is sourced from PubChem (CID 159924688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).