tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C15H20F3NO3 — CID 171973108

IUPACtert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC=C(C1=CC2COCC(C1)N2C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-9(15(16,17)18)10-5-11-7-21-8-12(6-10)19(11)13(20)22-14(2,3)4/h5,11-12H,1,6-8H2,2-4H3
InChIKeyVYQJAEIUEIHPJP-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973108) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973108
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC=C(C1=CC2COCC(C1)N2C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-9(15(16,17)18)10-5-11-7-21-8-12(6-10)19(11)13(20)22-14(2,3)4/h5,11-12H,1,6-8H2,2-4H3
InChIKeyVYQJAEIUEIHPJP-UHFFFAOYSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973108) is tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is C=C(C1=CC2COCC(C1)N2C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VYQJAEIUEIHPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-9(15(16,17)18)10-5-11-7-21-8-12(6-10)19(11)13(20)22-14(2,3)4/h5,11-12H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).