tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

C19H23F2NO2 — CID 86623932

IUPACtert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3cc(F)cc(F)c3)CC(C2)C1
InChIInChI=1S/C19H23F2NO2/c1-19(2,3)24-18(23)22-10-12-4-13(11-22)6-14(5-12)15-7-16(20)9-17(21)8-15/h5,7-9,12-13H,4,6,10-11H2,1-3H3
InChIKeyQZQDUDCHMAQPJY-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 86623932) has the molecular formula C19H23F2NO2 and a molecular weight of 335.39 g/mol. Its IUPAC name is tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID86623932
Molecular FormulaC19H23F2NO2
Molecular Weight335.39 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3cc(F)cc(F)c3)CC(C2)C1
InChIInChI=1S/C19H23F2NO2/c1-19(2,3)24-18(23)22-10-12-4-13(11-22)6-14(5-12)15-7-16(20)9-17(21)8-15/h5,7-9,12-13H,4,6,10-11H2,1-3H3
InChIKeyQZQDUDCHMAQPJY-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (CID 86623932) is tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is CC(C)(C)OC(=O)N1CC2C=C(c3cc(F)cc(F)c3)CC(C2)C1.
What is the InChIKey of tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is QZQDUDCHMAQPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO2/c1-19(2,3)24-18(23)22-10-12-4-13(11-22)6-14(5-12)15-7-16(20)9-17(21)8-15/h5,7-9,12-13H,4,6,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 86623932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).