tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C16H24F3NO3 — CID 171952306

IUPACtert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C(F)(F)F)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3NO3/c1-10(16(17,18)19)15(22)8-11-6-5-7-12(9-15)20(11)13(21)23-14(2,3)4/h11-12,22H,1,5-9H2,2-4H3
InChIKeyVAKKRUSFXSUSTL-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952306) has the molecular formula C16H24F3NO3 and a molecular weight of 335.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952306
Molecular FormulaC16H24F3NO3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C(F)(F)F)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3NO3/c1-10(16(17,18)19)15(22)8-11-6-5-7-12(9-15)20(11)13(21)23-14(2,3)4/h11-12,22H,1,5-9H2,2-4H3
InChIKeyVAKKRUSFXSUSTL-UHFFFAOYSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.79
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)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9-Boc-3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane
CID 137333297
Tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952295
9-Methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952304
Tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952316
Tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952935
Tert-butyl 3-hydroxy-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964313
Tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
Tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952110
Tert-butyl 3-hydroxy-3-(4-methylpent-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952159
Tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952281
Tert-butyl 3-hydroxy-3-(2-methylprop-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952475
Tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952306) is tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(C(F)(F)F)C1(O)CC2CCCC(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)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VAKKRUSFXSUSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO3/c1-10(16(17,18)19)15(22)8-11-6-5-7-12(9-15)20(11)13(21)23-14(2,3)4/h11-12,22H,1,5-9H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 335.37 g/mol, XLogP of 3.79, 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)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).