tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H26N2O4 — CID 171939749

IUPACtert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C#N)cc1C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-15-6-7-16(23)11-14(10-15)19(24)17-9-13(12-22)5-8-18(17)26-4/h5,8-9,14-16H,6-7,10-11H2,1-4H3
InChIKeyJHXXRWJIQGJSMI-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.93
Rot. Bonds3

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

tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171939749) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171939749
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C#N)cc1C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-15-6-7-16(23)11-14(10-15)19(24)17-9-13(12-22)5-8-18(17)26-4/h5,8-9,14-16H,6-7,10-11H2,1-4H3
InChIKeyJHXXRWJIQGJSMI-UHFFFAOYSA-N
XLogP3.93
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943944
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 3-(4-cyano-2,6-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939910
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943233
tert-butyl 3-(4-fluoronaphthalene-1-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949011
4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171939749) is tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(C#N)cc1C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JHXXRWJIQGJSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-15-6-7-16(23)11-14(10-15)19(24)17-9-13(12-22)5-8-18(17)26-4/h5,8-9,14-16H,6-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171939749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).