tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C20H23FN2O2 — CID 171970729

IUPACtert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(F)ccc3CC#N)CC1CC2
InChIInChI=1S/C20H23FN2O2/c1-20(2,3)25-19(24)23-16-6-7-17(23)11-14(10-16)18-12-15(21)5-4-13(18)8-9-22/h4-5,10,12,16-17H,6-8,11H2,1-3H3
InChIKeyVMJZGIVHSSONIC-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970729) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970729
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(F)ccc3CC#N)CC1CC2
InChIInChI=1S/C20H23FN2O2/c1-20(2,3)25-19(24)23-16-6-7-17(23)11-14(10-16)18-12-15(21)5-4-13(18)8-9-22/h4-5,10,12,16-17H,6-8,11H2,1-3H3
InChIKeyVMJZGIVHSSONIC-UHFFFAOYSA-N
XLogP4.45
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972261
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
benzyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969395
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 90412294
9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965944
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970729) is tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cc(F)ccc3CC#N)CC1CC2.
What is the InChIKey of tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is VMJZGIVHSSONIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-20(2,3)25-19(24)23-16-6-7-17(23)11-14(10-16)18-12-15(21)5-4-13(18)8-9-22/h4-5,10,12,16-17H,6-8,11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(cyanomethyl)-5-fluorophenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).