tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H23FN2O4 — CID 171946756

IUPACtert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cc(C#N)ccc1F)C2
InChIInChI=1S/C20H23FN2O4/c1-20(2,3)27-19(25)23-14-7-13(8-15(23)11-26-10-14)18(24)16-6-12(9-22)4-5-17(16)21/h4-6,13-15H,7-8,10-11H2,1-3H3
InChIKeyCLTKHIJAOLBURQ-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946756) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171946756
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Nametert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cc(C#N)ccc1F)C2
InChIInChI=1S/C20H23FN2O4/c1-20(2,3)27-19(25)23-14-7-13(8-15(23)11-26-10-14)18(24)16-6-12(9-22)4-5-17(16)21/h4-6,13-15H,7-8,10-11H2,1-3H3
InChIKeyCLTKHIJAOLBURQ-UHFFFAOYSA-N
XLogP3.29
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171946753
tert-butyl 7-(2-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939749
tert-butyl 7-(2-fluoro-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944967
tert-butyl 7-(4-fluoronaphthalene-1-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949032
tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946431
tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949657
tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940569
4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946756) is tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cc(C#N)ccc1F)C2.
What is the InChIKey of tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CLTKHIJAOLBURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-20(2,3)27-19(25)23-14-7-13(8-15(23)11-26-10-14)18(24)16-6-12(9-22)4-5-17(16)21/h4-6,13-15H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).