(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H10F3NO4S — CID 95985410

IUPAC(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C12H10F3NO4S/c13-12(14,15)7-2-1-3-9(4-7)21(18,19)16-6-8-5-10(16)11(17)20-8/h1-4,8,10H,5-6H2/t8-,10-/m1/s1
InChIKeyOVRNKHATZMYLMB-PSASIEDQSA-N
MW321.28 g/mol
LogP1.39
Rot. Bonds2

About (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985410) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985410
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Name(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C12H10F3NO4S/c13-12(14,15)7-2-1-3-9(4-7)21(18,19)16-6-8-5-10(16)11(17)20-8/h1-4,8,10H,5-6H2/t8-,10-/m1/s1
InChIKeyOVRNKHATZMYLMB-PSASIEDQSA-N
XLogP1.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985410) is (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@@H]2C[C@H]1N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is OVRNKHATZMYLMB-PSASIEDQSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c13-12(14,15)7-2-1-3-9(4-7)21(18,19)16-6-8-5-10(16)11(17)20-8/h1-4,8,10H,5-6H2/t8-,10-/m1/s1.
What are the key properties of (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 321.28 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).