tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H24F3NO3 — CID 171941437

IUPACtert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H24F3NO3/c1-20(2,3)27-19(26)24-12-4-5-13(24)9-11(8-12)17(25)10-14-15(21)6-7-16(22)18(14)23/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKeyHKRYBEOBKYTMHI-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171941437) has the molecular formula C20H24F3NO3 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171941437
Molecular FormulaC20H24F3NO3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Nametert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H24F3NO3/c1-20(2,3)27-19(26)24-12-4-5-13(24)9-11(8-12)17(25)10-14-15(21)6-7-16(22)18(14)23/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKeyHKRYBEOBKYTMHI-UHFFFAOYSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.39
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]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
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-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940855
tert-butyl 3-[2-(4-tert-butylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949722
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941383
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171941437) is tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1c(F)ccc(F)c1F)C2.
What is the InChIKey of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HKRYBEOBKYTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3/c1-20(2,3)27-19(26)24-12-4-5-13(24)9-11(8-12)17(25)10-14-15(21)6-7-16(22)18(14)23/h6-7,11-13H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 4.39, 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]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171941437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).