[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate

C7H8F3NO3 — CID 68824960

IUPAC[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@]12CN[C@H](CO1)C2)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)5(12)14-6-1-4(2-13-6)11-3-6/h4,11H,1-3H2/t4-,6-/m0/s1
InChIKeyPQSVNMWTZZMUQO-NJGYIYPDSA-N
MW211.14 g/mol
LogP0.18
Rot. Bonds1

About [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate

[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68824960) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate
PubChem CID68824960
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@]12CN[C@H](CO1)C2)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)5(12)14-6-1-4(2-13-6)11-3-6/h4,11H,1-3H2/t4-,6-/m0/s1
InChIKeyPQSVNMWTZZMUQO-NJGYIYPDSA-N
XLogP0.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate (CID 68824960) is [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate is O=C(O[C@@]12CN[C@H](CO1)C2)C(F)(F)F.
What is the InChIKey of [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PQSVNMWTZZMUQO-NJGYIYPDSA-N. The full InChI is InChI=1S/C7H8F3NO3/c8-7(9,10)5(12)14-6-1-4(2-13-6)11-3-6/h4,11H,1-3H2/t4-,6-/m0/s1.
What are the key properties of [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate?
[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 211.14 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68824960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).