tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C19H20F2N2O2 — CID 171970738

IUPACtert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(F)c(C#N)c(F)c3)CC1CC2
InChIInChI=1S/C19H20F2N2O2/c1-19(2,3)25-18(24)23-13-4-5-14(23)7-11(6-13)12-8-16(20)15(10-22)17(21)9-12/h6,8-9,13-14H,4-5,7H2,1-3H3
InChIKeyBFXJOVQJZBZELW-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970738) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970738
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(F)c(C#N)c(F)c3)CC1CC2
InChIInChI=1S/C19H20F2N2O2/c1-19(2,3)25-18(24)23-13-4-5-14(23)7-11(6-13)12-8-16(20)15(10-22)17(21)9-12/h6,8-9,13-14H,4-5,7H2,1-3H3
InChIKeyBFXJOVQJZBZELW-UHFFFAOYSA-N
XLogP4.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972261
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970729
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970738) is tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cc(F)c(C#N)c(F)c3)CC1CC2.
What is the InChIKey of tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is BFXJOVQJZBZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-19(2,3)25-18(24)23-13-4-5-14(23)7-11(6-13)12-8-16(20)15(10-22)17(21)9-12/h6,8-9,13-14H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).