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

C16H24F3NO3 — CID 171964327

IUPACtert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(CCC(F)=C(F)F)C2
InChIInChI=1S/C16H24F3NO3/c1-15(2,3)23-14(21)20-10-4-5-11(20)9-16(22,8-10)7-6-12(17)13(18)19/h10-11,22H,4-9H2,1-3H3
InChIKeyYPYALZRWNHDLBD-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.14
Rot. Bonds3

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

tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964327) has the molecular formula C16H24F3NO3 and a molecular weight of 335.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964327
Molecular FormulaC16H24F3NO3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(CCC(F)=C(F)F)C2
InChIInChI=1S/C16H24F3NO3/c1-15(2,3)23-14(21)20-10-4-5-11(20)9-16(22,8-10)7-6-12(17)13(18)19/h10-11,22H,4-9H2,1-3H3
InChIKeyYPYALZRWNHDLBD-UHFFFAOYSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
(1S,5R)-3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 156274473
3-Hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 153956990
Tert-butyl 3-(5-fluoropentyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952245
Tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952295
Tert-butyl 3-(4-fluorobutyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952924
Tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964302
8-Methyl-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171964326
Tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
Tert-butyl endo-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45489894
Tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964327) is tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(CCC(F)=C(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YPYALZRWNHDLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO3/c1-15(2,3)23-14(21)20-10-4-5-11(20)9-16(22,8-10)7-6-12(17)13(18)19/h10-11,22H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 335.37 g/mol, XLogP of 4.14, 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-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).