tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H23N3O2 — CID 18519989

IUPACtert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C#N)(c1cccnc1)C2
InChIInChI=1S/C18H23N3O2/c1-17(2,3)23-16(22)21-14-6-7-15(21)10-18(9-14,12-19)13-5-4-8-20-11-13/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3
InChIKeyJHEDTHTVHRGOGC-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 18519989) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID18519989
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C#N)(c1cccnc1)C2
InChIInChI=1S/C18H23N3O2/c1-17(2,3)23-16(22)21-14-6-7-15(21)10-18(9-14,12-19)13-5-4-8-20-11-13/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3
InChIKeyJHEDTHTVHRGOGC-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 18519989) is tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C#N)(c1cccnc1)C2.
What is the InChIKey of tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JHEDTHTVHRGOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-17(2,3)23-16(22)21-14-6-7-15(21)10-18(9-14,12-19)13-5-4-8-20-11-13/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 18519989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).