tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H22F3NO3 — CID 171952295

IUPACtert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C(F)(F)F)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO3/c1-9(15(16,17)18)14(21)7-10-5-6-11(8-14)19(10)12(20)22-13(2,3)4/h10-11,21H,1,5-8H2,2-4H3
InChIKeyZOMUQIODTUUDJX-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952295) has the molecular formula C15H22F3NO3 and a molecular weight of 321.34 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952295
Molecular FormulaC15H22F3NO3
Molecular Weight321.34 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C(F)(F)F)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO3/c1-9(15(16,17)18)14(21)7-10-5-6-11(8-14)19(10)12(20)22-13(2,3)4/h10-11,21H,1,5-8H2,2-4H3
InChIKeyZOMUQIODTUUDJX-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-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
8-Methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952294
Tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952306
Tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964302
Tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964327
Tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344150
tert-butyl (1S,5R)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344152
Tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139971876
Tert-butyl 3-hydroxy-3-prop-1-en-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163609162
Tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952099
Tert-butyl 3-hydroxy-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952148
Tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952295) is tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(C(F)(F)F)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZOMUQIODTUUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3/c1-9(15(16,17)18)14(21)7-10-5-6-11(8-14)19(10)12(20)22-13(2,3)4/h10-11,21H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 3.40, 1 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-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).