benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C23H22F3NO3 — CID 171967404

IUPACbenzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc(F)cc3OC(F)F)CC1CCC2
InChIInChI=1S/C23H22F3NO3/c24-17-9-10-20(21(13-17)30-22(25)26)16-11-18-7-4-8-19(12-16)27(18)23(28)29-14-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,18-19,22H,4,7-8,12,14H2
InChIKeyVTXBTYPACRKGLW-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.77
Rot. Bonds5

About benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967404) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967404
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namebenzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc(F)cc3OC(F)F)CC1CCC2
InChIInChI=1S/C23H22F3NO3/c24-17-9-10-20(21(13-17)30-22(25)26)16-11-18-7-4-8-19(12-16)27(18)23(28)29-14-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,18-19,22H,4,7-8,12,14H2
InChIKeyVTXBTYPACRKGLW-UHFFFAOYSA-N
XLogP5.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969011
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
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-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967473
benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969219
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967404) is benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc(F)cc3OC(F)F)CC1CCC2.
What is the InChIKey of benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is VTXBTYPACRKGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-17-9-10-20(21(13-17)30-22(25)26)16-11-18-7-4-8-19(12-16)27(18)23(28)29-14-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,18-19,22H,4,7-8,12,14H2.
What are the key properties of benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).