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

C21H25F4NO4 — CID 171942608

IUPACtert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cc(OC(F)(F)F)ccc1F)C2
InChIInChI=1S/C21H25F4NO4/c1-20(2,3)30-19(28)26-13-5-4-6-14(26)10-12(9-13)18(27)16-11-15(7-8-17(16)22)29-21(23,24)25/h7-8,11-14H,4-6,9-10H2,1-3H3
InChIKeyDSNWHWGSWSJQDM-UHFFFAOYSA-N
MW431.43 g/mol
LogP5.48
Rot. Bonds3

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

tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171942608) has the molecular formula C21H25F4NO4 and a molecular weight of 431.43 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171942608
Molecular FormulaC21H25F4NO4
Molecular Weight431.43 g/mol
Exact Mass431.17
IUPAC Nametert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cc(OC(F)(F)F)ccc1F)C2
InChIInChI=1S/C21H25F4NO4/c1-20(2,3)30-19(28)26-13-5-4-6-14(26)10-12(9-13)18(27)16-11-15(7-8-17(16)22)29-21(23,24)25/h7-8,11-14H,4-6,9-10H2,1-3H3
InChIKeyDSNWHWGSWSJQDM-UHFFFAOYSA-N
XLogP5.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943233
tert-butyl 3-(4-fluoronaphthalene-1-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949011
9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947415
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940756
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171942608) is tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)c1cc(OC(F)(F)F)ccc1F)C2.
What is the InChIKey of tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DSNWHWGSWSJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO4/c1-20(2,3)30-19(28)26-13-5-4-6-14(26)10-12(9-13)18(27)16-11-15(7-8-17(16)22)29-21(23,24)25/h7-8,11-14H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 431.43 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171942608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).