tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

C14H21F2NO3 — CID 155772787

IUPACtert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(=O)[C@@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO3/c1-8(18)11-10-6-5-9(7-14(10,15)16)17(11)12(19)20-13(2,3)4/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyZPFAWIWCRDHOGL-GARJFASQSA-N
MW289.32 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155772787) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID155772787
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Nametert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(=O)[C@@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO3/c1-8(18)11-10-6-5-9(7-14(10,15)16)17(11)12(19)20-13(2,3)4/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyZPFAWIWCRDHOGL-GARJFASQSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 67234017
Tert-butyl 5-oxo-2-azabicyclo(2.2.2)octane-2-carboxylate
CID 72207652
Tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate
CID 155858444
Tert-butyl9,9-difluoro-4-oxo-1-azaspiro[5.5]undecane-1-carboxylate
CID 165766978
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 44129149
(1S,3S,4S)-2-tert-butoxycarbonyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 72207639
tert-butyl (2S)-4,4-difluoro-2-(2-methylpropanoyl)piperidine-1-carboxylate
CID 89692328
Tert-butyl 3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118939816
tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118939817
(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 124662559
2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 141191768
(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 141489038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 155772787) is tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(=O)[C@@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ZPFAWIWCRDHOGL-GARJFASQSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-8(18)11-10-6-5-9(7-14(10,15)16)17(11)12(19)20-13(2,3)4/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 289.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155772787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).