benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H19F2NO2 — CID 171969728

IUPACbenzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cc(F)ccc3F)CC1CC2
InChIInChI=1S/C21H19F2NO2/c22-16-6-9-20(23)19(12-16)15-10-17-7-8-18(11-15)24(17)21(25)26-13-14-4-2-1-3-5-14/h1-6,9-10,12,17-18H,7-8,11,13H2
InChIKeyKDFBMAKGKTZXJF-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.92
Rot. Bonds3

About benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969728) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969728
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Namebenzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cc(F)ccc3F)CC1CC2
InChIInChI=1S/C21H19F2NO2/c22-16-6-9-20(23)19(12-16)15-10-17-7-8-18(11-15)24(17)21(25)26-13-14-4-2-1-3-5-14/h1-6,9-10,12,17-18H,7-8,11,13H2
InChIKeyKDFBMAKGKTZXJF-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969011
benzyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969395
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967404
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969728) is benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cc(F)ccc3F)CC1CC2.
What is the InChIKey of benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is KDFBMAKGKTZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2/c22-16-6-9-20(23)19(12-16)15-10-17-7-8-18(11-15)24(17)21(25)26-13-14-4-2-1-3-5-14/h1-6,9-10,12,17-18H,7-8,11,13H2.
What are the key properties of benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).