tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H24F3NO4 — CID 171949186

IUPACtert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C20H24F3NO4/c1-19(2,3)28-18(26)24-14-6-7-15(24)11-13(10-14)17(25)12-4-8-16(9-5-12)27-20(21,22)23/h4-5,8-9,13-15H,6-7,10-11H2,1-3H3
InChIKeyRHDLGMGWRLKZMQ-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171949186) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171949186
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C20H24F3NO4/c1-19(2,3)28-18(26)24-14-6-7-15(24)11-13(10-14)17(25)12-4-8-16(9-5-12)27-20(21,22)23/h4-5,8-9,13-15H,6-7,10-11H2,1-3H3
InChIKeyRHDLGMGWRLKZMQ-UHFFFAOYSA-N
XLogP4.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate 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

tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949157
tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942608
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 3-[4-(1,2-oxazol-5-yl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948511
tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942722
tert-butyl 7-[4-(difluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940419
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 114975308
tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945458
tert-butyl 3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945637
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171949186) is tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RHDLGMGWRLKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO4/c1-19(2,3)28-18(26)24-14-6-7-15(24)11-13(10-14)17(25)12-4-8-16(9-5-12)27-20(21,22)23/h4-5,8-9,13-15H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171949186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).