tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H20FNO3 — CID 154676244

IUPACtert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)C(=O)C2
InChIInChI=1S/C13H20FNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-9,11H,4-7H2,1-3H3/t8-,9+,11+/m1/s1
InChIKeyPASUFBQKPCJEAZ-YWVKMMECSA-N
MW257.30 g/mol
LogP2.46
Rot. Bonds

About tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 154676244) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID154676244
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Nametert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)C(=O)C2
InChIInChI=1S/C13H20FNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-9,11H,4-7H2,1-3H3/t8-,9+,11+/m1/s1
InChIKeyPASUFBQKPCJEAZ-YWVKMMECSA-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

Analyze tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

N-Boc-9-azabicyclo[3.3.1]nonan-3-one
CID 45790088
Tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66842432
Tert-butyl 2-(3,3,3-trifluoro-2-oxopropyl)piperidine-1-carboxylate
CID 137964690
9-Propanoyl-9-azabicyclo[3.3.1]nonan-3-one
CID 134791922
9-Butanoyl-9-azabicyclo[3.3.1]nonan-3-one
CID 134794350
tert-butyl (2R)-2-(2-oxopropyl)piperidine-1-carboxylate
CID 46845860
Tert-butyl endo-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 154676249
tert-butyl (1R,2R,5S)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162390716
tert-butyl (1S,2S)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 165046834
tert-butyl (1R,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166579873
Tert-butyl 2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166580031
tert-butyl (2S)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166580177

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 154676244) is tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)C(=O)C2.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PASUFBQKPCJEAZ-YWVKMMECSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-9,11H,4-7H2,1-3H3/t8-,9+,11+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-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 (1S,2S,5R)-2-fluoro-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 154676244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).