benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C23H22F3NO3 — CID 171967402

IUPACbenzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cccc(OC(F)(F)F)c3)CC1CC2
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)30-21-8-4-7-17(14-21)11-18-12-19-9-10-20(13-18)27(19)22(28)29-15-16-5-2-1-3-6-16/h1-8,12,14,19-20H,9-11,13,15H2
InChIKeyAPAQEBNHBGZOFM-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.63
Rot. Bonds5

About benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967402) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967402
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namebenzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cccc(OC(F)(F)F)c3)CC1CC2
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)30-21-8-4-7-17(14-21)11-18-12-19-9-10-20(13-18)27(19)22(28)29-15-16-5-2-1-3-6-16/h1-8,12,14,19-20H,9-11,13,15H2
InChIKeyAPAQEBNHBGZOFM-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
benzyl 3-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967849
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967424
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967402) is benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(Cc3cccc(OC(F)(F)F)c3)CC1CC2.
What is the InChIKey of benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is APAQEBNHBGZOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)30-21-8-4-7-17(14-21)11-18-12-19-9-10-20(13-18)27(19)22(28)29-15-16-5-2-1-3-6-16/h1-8,12,14,19-20H,9-11,13,15H2.
What are the key properties of benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).