tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H22N4O2 — CID 172532347

IUPACtert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(n1ccnn1)C2
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-10-4-5-11(18)9-12(8-10)17-7-6-15-16-17/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyMLBKBXBCHCLGIE-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.38
Rot. Bonds1

About tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172532347) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172532347
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(n1ccnn1)C2
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-10-4-5-11(18)9-12(8-10)17-7-6-15-16-17/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyMLBKBXBCHCLGIE-UHFFFAOYSA-N
XLogP2.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172532347) is tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(n1ccnn1)C2.
What is the InChIKey of tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MLBKBXBCHCLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-10-4-5-11(18)9-12(8-10)17-7-6-15-16-17/h6-7,10-12H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172532347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).