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

C12H9F2NO3 — CID 71790468

IUPAC5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(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
InChIKeyWMDBJUMXCRNHDG-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.10
Rot. Bonds1

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

5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71790468) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID71790468
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(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
InChIKeyWMDBJUMXCRNHDG-UHFFFAOYSA-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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Related Compounds

l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
1-piperidin-1-ylpropan-2-yl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 44264177
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996
Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
(S)-methyl 1-benzoylpyrrolidine-2-carboxylate
CID 2712215
(4R)-1-Benzoyl-4-hydroxy-L-proline
CID 14750322
Methyl 1-benzoylpyrrolidine-2-carboxylate
CID 338198
(2S,4R)-Methyl 1-benzoyl-4-hydroxypyrrolidine-2-carboxylate
CID 1476249
1-(4-Fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2774420
1-(4-Fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 12367684
L-Proline, 1-(2-fluorobenzoyl)-
CID 6359586
Ethyl 1-[4-(3,5-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
CID 45983105

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 71790468) is 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1OC2CC1N(C(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is WMDBJUMXCRNHDG-UHFFFAOYSA-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.
What are the key properties of 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
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 5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71790468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).