tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

C18H23N3O2 — CID 150949544

IUPACtert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CC2c1ccc(C#N)cn1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-13-5-6-14(21)8-15(13)16-7-4-12(9-19)10-20-16/h4,7,10,13-15H,5-6,8,11H2,1-3H3
InChIKeyLJUJCFLTSHIGBV-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 150949544) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID150949544
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CC2c1ccc(C#N)cn1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-13-5-6-14(21)8-15(13)16-7-4-12(9-19)10-20-16/h4,7,10,13-15H,5-6,8,11H2,1-3H3
InChIKeyLJUJCFLTSHIGBV-UHFFFAOYSA-N
XLogP3.46
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 150949544) is tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CC2c1ccc(C#N)cn1.
What is the InChIKey of tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LJUJCFLTSHIGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-13-5-6-14(21)8-15(13)16-7-4-12(9-19)10-20-16/h4,7,10,13-15H,5-6,8,11H2,1-3H3.
What are the key properties of tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 150949544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).