tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H26F3NO3 — CID 171964302

IUPACtert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C16H26F3NO3/c1-14(2,3)23-13(21)20-11-5-6-12(20)10-15(22,9-11)7-4-8-16(17,18)19/h11-12,22H,4-10H2,1-3H3
InChIKeyWDIJVFMQCJPCKU-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964302) has the molecular formula C16H26F3NO3 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964302
Molecular FormulaC16H26F3NO3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Nametert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(CCCC(F)(F)F)C2
InChIInChI=1S/C16H26F3NO3/c1-14(2,3)23-13(21)20-11-5-6-12(20)10-15(22,9-11)7-4-8-16(17,18)19/h11-12,22H,4-10H2,1-3H3
InChIKeyWDIJVFMQCJPCKU-UHFFFAOYSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

Exo-8-boc-8-azabicyclo[3.2.1]octane-3-methanol
CID 50999116
tert-Butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53487657
Tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate
CID 164668172
Tert-butyl 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57927168
3-Hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70815146
3-Hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl chloride
CID 86672038
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118008385
Tert-butyl 3-(trifluoromethyl)-3-[(trimethylsilyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 131749004
8-[Hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 134475046
Tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146240467
8-[(2-Methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 146374927
tert-butyl (1S,3R,5R)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964302) is tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(CCCC(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WDIJVFMQCJPCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO3/c1-14(2,3)23-13(21)20-11-5-6-12(20)10-15(22,9-11)7-4-8-16(17,18)19/h11-12,22H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 4.01, 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)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).