tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H18F3NO4 — CID 142428867

IUPACtert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(C(=O)C(F)(F)F)C(=O)C2
InChIInChI=1S/C14H18F3NO4/c1-13(2,3)22-12(21)18-7-4-5-8(18)10(9(19)6-7)11(20)14(15,16)17/h7-8,10H,4-6H2,1-3H3
InChIKeyLBYIQJOLBCMODV-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142428867) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142428867
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Nametert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(C(=O)C(F)(F)F)C(=O)C2
InChIInChI=1S/C14H18F3NO4/c1-13(2,3)22-12(21)18-7-4-5-8(18)10(9(19)6-7)11(20)14(15,16)17/h7-8,10H,4-6H2,1-3H3
InChIKeyLBYIQJOLBCMODV-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 142428867) is tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(C(=O)C(F)(F)F)C(=O)C2.
What is the InChIKey of tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LBYIQJOLBCMODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4/c1-13(2,3)22-12(21)18-7-4-5-8(18)10(9(19)6-7)11(20)14(15,16)17/h7-8,10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142428867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).