tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate

C13H20FNO3 — CID 174044192

IUPACtert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(F)CCCC1CC2=O
InChIInChI=1S/C13H20FNO3/c1-12(2,3)18-11(17)15-8-13(14)6-4-5-9(15)7-10(13)16/h9H,4-8H2,1-3H3
InChIKeyIXHIXXVXIFZYTD-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.46
Rot. Bonds

About tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate

tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 174044192) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID174044192
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(F)CCCC1CC2=O
InChIInChI=1S/C13H20FNO3/c1-12(2,3)18-11(17)15-8-13(14)6-4-5-9(15)7-10(13)16/h9H,4-8H2,1-3H3
InChIKeyIXHIXXVXIFZYTD-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 124703885
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 172640853
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate (CID 174044192) is tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CC2(F)CCCC1CC2=O.
What is the InChIKey of tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is IXHIXXVXIFZYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-12(2,3)18-11(17)15-8-13(14)6-4-5-9(15)7-10(13)16/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate?
tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 257.30 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-fluoro-8-oxo-6-azabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 174044192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).