tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H23N3O3 — CID 171943944

IUPACtert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(C#N)cn1)C2
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)22-14-5-6-15(22)9-13(8-14)17(23)16-7-4-12(10-20)11-21-16/h4,7,11,13-15H,5-6,8-9H2,1-3H3
InChIKeyBCUHQOKLWUWOPY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171943944) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171943944
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(C#N)cn1)C2
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)22-14-5-6-15(22)9-13(8-14)17(23)16-7-4-12(10-20)11-21-16/h4,7,11,13-15H,5-6,8-9H2,1-3H3
InChIKeyBCUHQOKLWUWOPY-UHFFFAOYSA-N
XLogP3.31
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939749
tert-butyl 3-(6-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943980
tert-butyl 3-(4-cyano-2,6-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939910
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944030
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
CID 171943960
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496
tert-butyl 3-(4-methylpyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950293
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
tert-butyl 5-(5-cyano-2-pyridinyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 150949544
tert-butyl 3-(6-methylpyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950639
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171943944) is tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(C#N)cn1)C2.
What is the InChIKey of tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BCUHQOKLWUWOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)22-14-5-6-15(22)9-13(8-14)17(23)16-7-4-12(10-20)11-21-16/h4,7,11,13-15H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171943944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).