tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate

C13H24N2O2 — CID 97134367

IUPACtert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(CC1)CN2
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)14-9-13-6-4-10(5-7-13)8-15-13/h10,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyBANHIFXZDWSSCA-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate

tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate (PubChem CID 97134367) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate
PubChem CID97134367
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(CC1)CN2
InChIInChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)14-9-13-6-4-10(5-7-13)8-15-13/h10,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyBANHIFXZDWSSCA-UHFFFAOYSA-N
XLogP2.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-(aziridin-2-ylmethyl)carbamate
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tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate (CID 97134367) is tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC12CCC(CC1)CN2.
What is the InChIKey of tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate?
The InChIKey is BANHIFXZDWSSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)14-9-13-6-4-10(5-7-13)8-15-13/h10,15H,4-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate?
tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate has a molecular weight of 240.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate is sourced from PubChem (CID 97134367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).