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

C13H10F3NO4 — CID 98211858

IUPAC(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@@H]1N(C(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)21-8-3-1-7(2-4-8)11(18)17-6-9-5-10(17)12(19)20-9/h1-4,9-10H,5-6H2/t9-,10+/m1/s1
InChIKeySVKOJCVKVJDXHC-ZJUUUORDSA-N
MW301.22 g/mol
LogP1.73
Rot. Bonds2

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

(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 98211858) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID98211858
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@@H]1N(C(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C13H10F3NO4/c14-13(15,16)21-8-3-1-7(2-4-8)11(18)17-6-9-5-10(17)12(19)20-9/h1-4,9-10H,5-6H2/t9-,10+/m1/s1
InChIKeySVKOJCVKVJDXHC-ZJUUUORDSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211837
5-(thiophene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790495
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(1S,4S)-5-(2,2-dimethylpropanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 70666126
4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
CID 66084388
(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985310
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
N-cyclopropyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 86924377
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175967606

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 98211858) is (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@@H]2C[C@@H]1N(C(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is SVKOJCVKVJDXHC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H10F3NO4/c14-13(15,16)21-8-3-1-7(2-4-8)11(18)17-6-9-5-10(17)12(19)20-9/h1-4,9-10H,5-6H2/t9-,10+/m1/s1.
What are the key properties of (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 301.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98211858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).