tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H24N2O2 — CID 50999075

IUPACtert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CN)C2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-8,14H2,1-3H3/t9?,10-,11+
InChIKeyJYURWVQSNWVJSV-FGWVZKOKSA-N
MW240.35 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 50999075) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID50999075
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CN)C2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-8,14H2,1-3H3/t9?,10-,11+
InChIKeyJYURWVQSNWVJSV-FGWVZKOKSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 50999075) is tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CN)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JYURWVQSNWVJSV-FGWVZKOKSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-8,14H2,1-3H3/t9?,10-,11+.
What are the key properties of tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(aminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 50999075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).