tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H20FNO3 — CID 118939817

IUPACtert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C13H20FNO3/c1-13(2,3)18-12(17)15-9-5-4-8(6-11(9)16)10(15)7-14/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyCTZWPZFLDFXSIN-KXUCPTDWSA-N
MW257.30 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 118939817) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID118939817
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Nametert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C13H20FNO3/c1-13(2,3)18-12(17)15-9-5-4-8(6-11(9)16)10(15)7-14/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyCTZWPZFLDFXSIN-KXUCPTDWSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 118939817) is tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H]2CC[C@H]1C(=O)C2.
What is the InChIKey of tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is CTZWPZFLDFXSIN-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-13(2,3)18-12(17)15-9-5-4-8(6-11(9)16)10(15)7-14/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 257.30 g/mol, XLogP of 2.31, 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,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 118939817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).