tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H26F3NO3 — CID 171950133

IUPACtert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C17H26F3NO3/c1-16(2,3)24-15(23)21-12-6-7-13(21)10-11(9-12)14(22)5-4-8-17(18,19)20/h11-13H,4-10H2,1-3H3
InChIKeyLNOFMIHRQMMKCM-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171950133) has the molecular formula C17H26F3NO3 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171950133
Molecular FormulaC17H26F3NO3
Molecular Weight349.39 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C17H26F3NO3/c1-16(2,3)24-15(23)21-12-6-7-13(21)10-11(9-12)14(22)5-4-8-17(18,19)20/h11-13H,4-10H2,1-3H3
InChIKeyLNOFMIHRQMMKCM-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171950133) is tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCCC(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LNOFMIHRQMMKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO3/c1-16(2,3)24-15(23)21-12-6-7-13(21)10-11(9-12)14(22)5-4-8-17(18,19)20/h11-13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,5,5-trifluoropentanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171950133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).