benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C23H22F3NO2 — CID 171967922

IUPACbenzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cc(F)c(F)c(F)c3)CC1CCC2
InChIInChI=1S/C23H22F3NO2/c24-20-12-17(13-21(25)22(20)26)9-16-10-18-7-4-8-19(11-16)27(18)23(28)29-14-15-5-2-1-3-6-15/h1-3,5-6,10,12-13,18-19H,4,7-9,11,14H2
InChIKeyZBEDNKJCQPOLRG-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.54
Rot. Bonds4

About benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967922) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967922
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namebenzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cc(F)c(F)c(F)c3)CC1CCC2
InChIInChI=1S/C23H22F3NO2/c24-20-12-17(13-21(25)22(20)26)9-16-10-18-7-4-8-19(11-16)27(18)23(28)29-14-15-5-2-1-3-6-15/h1-3,5-6,10,12-13,18-19H,4,7-9,11,14H2
InChIKeyZBEDNKJCQPOLRG-UHFFFAOYSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967634
benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970330

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967922) is benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(Cc3cc(F)c(F)c(F)c3)CC1CCC2.
What is the InChIKey of benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is ZBEDNKJCQPOLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2/c24-20-12-17(13-21(25)22(20)26)9-16-10-18-7-4-8-19(11-16)27(18)23(28)29-14-15-5-2-1-3-6-15/h1-3,5-6,10,12-13,18-19H,4,7-9,11,14H2.
What are the key properties of benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).