tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H25N3O3 — CID 171944030

IUPACtert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1ncccc1C#N)C2
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-15-7-4-8-16(23)11-14(10-15)18(24)17-13(12-21)6-5-9-22-17/h5-6,9,14-16H,4,7-8,10-11H2,1-3H3
InChIKeyFZOAKUQCBLONLY-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171944030) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171944030
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1ncccc1C#N)C2
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-15-7-4-8-16(23)11-14(10-15)18(24)17-13(12-21)6-5-9-22-17/h5-6,9,14-16H,4,7-8,10-11H2,1-3H3
InChIKeyFZOAKUQCBLONLY-UHFFFAOYSA-N
XLogP3.70
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496
tert-butyl 3-(6-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943980
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944020
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050
tert-butyl 3-(4-cyano-2,6-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939910
tert-butyl 3-(4-methylpyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950293
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
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171944030) is tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1ncccc1C#N)C2.
What is the InChIKey of tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FZOAKUQCBLONLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-15-7-4-8-16(23)11-14(10-15)18(24)17-13(12-21)6-5-9-22-17/h5-6,9,14-16H,4,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171944030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).