tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H24N2O2 — CID 84702084

IUPACtert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1C(CN)C2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-9-4-5-11(15)10(6-9)7-14/h9-11H,4-8,14H2,1-3H3
InChIKeySAVSSVCNGHKMNC-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 84702084) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID84702084
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1C(CN)C2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-9-4-5-11(15)10(6-9)7-14/h9-11H,4-8,14H2,1-3H3
InChIKeySAVSSVCNGHKMNC-UHFFFAOYSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 84702084) is tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1C(CN)C2.
What is the InChIKey of tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SAVSSVCNGHKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-9-4-5-11(15)10(6-9)7-14/h9-11H,4-8,14H2,1-3H3.
What are the key properties of tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 84702084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).