tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H24N4O3 — CID 171945637

IUPACtert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc3nncn3c1)C2
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23-14-5-6-15(23)9-13(8-14)17(24)12-4-7-16-21-20-11-22(16)10-12/h4,7,10-11,13-15H,5-6,8-9H2,1-3H3
InChIKeyMDBYVJKJKPAIKZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171945637) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171945637
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc3nncn3c1)C2
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23-14-5-6-15(23)9-13(8-14)17(24)12-4-7-16-21-20-11-22(16)10-12/h4,7,10-11,13-15H,5-6,8-9H2,1-3H3
InChIKeyMDBYVJKJKPAIKZ-UHFFFAOYSA-N
XLogP3.09
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948511
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943944
tert-butyl 3-(1-phenylpyrazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948722
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171945637) is tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc3nncn3c1)C2.
What is the InChIKey of tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MDBYVJKJKPAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23-14-5-6-15(23)9-13(8-14)17(24)12-4-7-16-21-20-11-22(16)10-12/h4,7,10-11,13-15H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171945637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).