tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H23N3O2 — CID 172533439

IUPACtert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(n1cccn1)C2
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-11-5-6-12(18)10-13(9-11)17-8-4-7-16-17/h4,7-8,11-13H,5-6,9-10H2,1-3H3
InChIKeyOXDFFTKXDHMKKA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172533439) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172533439
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(n1cccn1)C2
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-11-5-6-12(18)10-13(9-11)17-8-4-7-16-17/h4,7-8,11-13H,5-6,9-10H2,1-3H3
InChIKeyOXDFFTKXDHMKKA-UHFFFAOYSA-N
XLogP2.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172533439) is tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(n1cccn1)C2.
What is the InChIKey of tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OXDFFTKXDHMKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-11-5-6-12(18)10-13(9-11)17-8-4-7-16-17/h4,7-8,11-13H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172533439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).