2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate

C7H8F3NO3 — CID 69345110

IUPAC2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC12CNC(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
InChIKeyPQSVNMWTZZMUQO-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.18
Rot. Bonds1

About 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate

2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate (PubChem CID 69345110) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate
PubChem CID69345110
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC12CNC(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
InChIKeyPQSVNMWTZZMUQO-UHFFFAOYSA-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 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate (CID 69345110) is 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate is O=C(OC12CNC(CO1)C2)C(F)(F)F.
What is the InChIKey of 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate?
The InChIKey is PQSVNMWTZZMUQO-UHFFFAOYSA-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.
What are the key properties of 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate?
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 2-oxa-5-azabicyclo[2.2.1]heptan-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69345110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).