(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C10H10F3NO3 — CID 86684899

IUPAC(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(1-2-9)8(16)14-4-5-3-6(14)7(15)17-5/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKeyUWHGVAULZCQZOK-WDSKDSINSA-N
MW249.19 g/mol
LogP0.86
Rot. Bonds1

About (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 86684899) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID86684899
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(1-2-9)8(16)14-4-5-3-6(14)7(15)17-5/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKeyUWHGVAULZCQZOK-WDSKDSINSA-N
XLogP0.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R)-4-Acetyl-3,6-methanomorpholine-2-one
CID 5248388
(1R,4R)-5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 11298087
(4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 130382318
[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 152129645
(1R,4R,7R)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 11736207
7-Methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 21630291
(1R,4R,7S)-7-methyl-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 23281182
(1R,4R)-5-(2,2,2-trifluoroacetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 101719915
(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 169547908
(1R,4R)-5-(1-(trifluoromethyl)cyclopropane-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]Heptan-3-one
CID 178861544
5-(2-Methylpropanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 20548326
(1S,4R)-5-(2,2-dimethylpropanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 58491643

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 86684899) is (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@@H]1N(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is UWHGVAULZCQZOK-WDSKDSINSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)9(1-2-9)8(16)14-4-5-3-6(14)7(15)17-5/h5-6H,1-4H2/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 249.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 86684899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).