tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H28F3NO3 — CID 171964313

IUPACtert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C17H28F3NO3/c1-15(2,3)24-14(22)21-12-6-4-7-13(21)11-16(23,10-12)8-5-9-17(18,19)20/h12-13,23H,4-11H2,1-3H3
InChIKeyPEVMIBPRCHAETP-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964313) has the molecular formula C17H28F3NO3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171964313
Molecular FormulaC17H28F3NO3
Molecular Weight351.41 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C17H28F3NO3/c1-15(2,3)24-14(22)21-12-6-4-7-13(21)11-16(23,10-12)8-5-9-17(18,19)20/h12-13,23H,4-11H2,1-3H3
InChIKeyPEVMIBPRCHAETP-UHFFFAOYSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964313) is tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCCC(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PEVMIBPRCHAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3NO3/c1-15(2,3)24-14(22)21-12-6-4-7-13(21)11-16(23,10-12)8-5-9-17(18,19)20/h12-13,23H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).