tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H23F4NO4 — CID 171949657

IUPACtert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cc(F)ccc1C(F)(F)F)C2
InChIInChI=1S/C20H23F4NO4/c1-19(2,3)29-18(27)25-13-6-11(7-14(25)10-28-9-13)17(26)15-8-12(21)4-5-16(15)20(22,23)24/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3
InChIKeyOMFSVINBKWIMTE-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949657) has the molecular formula C20H23F4NO4 and a molecular weight of 417.40 g/mol. Its IUPAC name is tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949657
Molecular FormulaC20H23F4NO4
Molecular Weight417.40 g/mol
Exact Mass417.16
IUPAC Nametert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cc(F)ccc1C(F)(F)F)C2
InChIInChI=1S/C20H23F4NO4/c1-19(2,3)29-18(27)25-13-6-11(7-14(25)10-28-9-13)17(26)15-8-12(21)4-5-16(15)20(22,23)24/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3
InChIKeyOMFSVINBKWIMTE-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
tert-butyl 7-(2-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940569
tert-butyl 7-(2-fluoro-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944967
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
tert-butyl 7-(4-fluoronaphthalene-1-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949032
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
tert-butyl 7-(5-fluoropyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950599
tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943716
tert-butyl 7-(2-ethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947151
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949657) is tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cc(F)ccc1C(F)(F)F)C2.
What is the InChIKey of tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OMFSVINBKWIMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4NO4/c1-19(2,3)29-18(27)25-13-6-11(7-14(25)10-28-9-13)17(26)15-8-12(21)4-5-16(15)20(22,23)24/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 417.40 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).