tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H26F3NO3 — CID 171941448

IUPACtert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C21H26F3NO3/c1-21(2,3)28-20(27)25-13-5-4-6-14(25)10-12(9-13)18(26)11-15-16(22)7-8-17(23)19(15)24/h7-8,12-14H,4-6,9-11H2,1-3H3
InChIKeyIWUZKNMUNBVSQN-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941448) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941448
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Nametert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C21H26F3NO3/c1-21(2,3)28-20(27)25-13-5-4-6-14(25)10-12(9-13)18(26)11-15-16(22)7-8-17(23)19(15)24/h7-8,12-14H,4-6,9-11H2,1-3H3
InChIKeyIWUZKNMUNBVSQN-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 3-[2-(4-tert-butylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949722
tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940855
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
tert-butyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938632
tert-butyl 3-(3-methylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938293
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941448) is tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)Cc1c(F)ccc(F)c1F)C2.
What is the InChIKey of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IWUZKNMUNBVSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-21(2,3)28-20(27)25-13-5-4-6-14(25)10-12(9-13)18(26)11-15-16(22)7-8-17(23)19(15)24/h7-8,12-14H,4-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).