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

C12H9F2NO3 — CID 95985306

IUPAC(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C12H9F2NO3/c13-8-2-1-6(3-9(8)14)11(16)15-5-7-4-10(15)12(17)18-7/h1-3,7,10H,4-5H2/t7-,10-/m1/s1
InChIKeyWMDBJUMXCRNHDG-GMSGAONNSA-N
MW253.20 g/mol
LogP1.10
Rot. Bonds1

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

(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985306) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985306
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C12H9F2NO3/c13-8-2-1-6(3-9(8)14)11(16)15-5-7-4-10(15)12(17)18-7/h1-3,7,10H,4-5H2/t7-,10-/m1/s1
InChIKeyWMDBJUMXCRNHDG-GMSGAONNSA-N
XLogP1.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985306) is (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@@H]2C[C@H]1N(C(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is WMDBJUMXCRNHDG-GMSGAONNSA-N. The full InChI is InChI=1S/C12H9F2NO3/c13-8-2-1-6(3-9(8)14)11(16)15-5-7-4-10(15)12(17)18-7/h1-3,7,10H,4-5H2/t7-,10-/m1/s1.
What are the key properties of (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 253.20 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).