2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane

C17H32N2 — CID 146415657

IUPAC2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CC2CCN1CC2CN1CCCCC1
InChIInChI=1S/C17H32N2/c1-17(2,3)16-11-14-7-10-19(16)13-15(14)12-18-8-5-4-6-9-18/h14-16H,4-13H2,1-3H3
InChIKeyULZKTDUEQLUFOE-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.23
Rot. Bonds2

About 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane

2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 146415657) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane
PubChem CID146415657
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CC2CCN1CC2CN1CCCCC1
InChIInChI=1S/C17H32N2/c1-17(2,3)16-11-14-7-10-19(16)13-15(14)12-18-8-5-4-6-9-18/h14-16H,4-13H2,1-3H3
InChIKeyULZKTDUEQLUFOE-UHFFFAOYSA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane (CID 146415657) is 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane is CC(C)(C)C1CC2CCN1CC2CN1CCCCC1.
What is the InChIKey of 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is ULZKTDUEQLUFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-17(2,3)16-11-14-7-10-19(16)13-15(14)12-18-8-5-4-6-9-18/h14-16H,4-13H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane?
2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 264.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 146415657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).