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

C20H28N2O3 — CID 171950392

IUPACtert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ncccc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-13-17(9-6-10-21-13)18(23)14-11-15-7-5-8-16(12-14)22(15)19(24)25-20(2,3)4/h6,9-10,14-16H,5,7-8,11-12H2,1-4H3
InChIKeyIEJVMALWYKWMNW-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.14
Rot. Bonds2

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

tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171950392) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171950392
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ncccc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-13-17(9-6-10-21-13)18(23)14-11-15-7-5-8-16(12-14)22(15)19(24)25-20(2,3)4/h6,9-10,14-16H,5,7-8,11-12H2,1-4H3
InChIKeyIEJVMALWYKWMNW-UHFFFAOYSA-N
XLogP4.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171950392) is tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ncccc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IEJVMALWYKWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-17(9-6-10-21-13)18(23)14-11-15-7-5-8-16(12-14)22(15)19(24)25-20(2,3)4/h6,9-10,14-16H,5,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171950392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).