(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C8H8F3NO3 — CID 23281182

IUPAC(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1[C@@H]2CN(C(=O)C(F)(F)F)[C@H]1C(=O)O2
InChIInChI=1S/C8H8F3NO3/c1-3-4-2-12(5(3)6(13)15-4)7(14)8(9,10)11/h3-5H,2H2,1H3/t3-,4+,5-/m1/s1
InChIKeyQBSARJWSFJMZGS-MROZADKFSA-N
MW223.15 g/mol
LogP0.32
Rot. Bonds

About (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 23281182) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID23281182
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1[C@@H]2CN(C(=O)C(F)(F)F)[C@H]1C(=O)O2
InChIInChI=1S/C8H8F3NO3/c1-3-4-2-12(5(3)6(13)15-4)7(14)8(9,10)11/h3-5H,2H2,1H3/t3-,4+,5-/m1/s1
InChIKeyQBSARJWSFJMZGS-MROZADKFSA-N
XLogP0.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 23281182) is (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is C[C@@H]1[C@@H]2CN(C(=O)C(F)(F)F)[C@H]1C(=O)O2.
What is the InChIKey of (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is QBSARJWSFJMZGS-MROZADKFSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-3-4-2-12(5(3)6(13)15-4)7(14)8(9,10)11/h3-5H,2H2,1H3/t3-,4+,5-/m1/s1.
What are the key properties of (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 223.15 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 23281182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).