benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H21ClFNO2 — CID 171969219

IUPACbenzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3c(F)cccc3Cl)CC1CCC2
InChIInChI=1S/C22H21ClFNO2/c23-19-10-5-11-20(24)21(19)16-12-17-8-4-9-18(13-16)25(17)22(26)27-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyLELQEIAJUGRCLF-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.83
Rot. Bonds3

About benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969219) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969219
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Namebenzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3c(F)cccc3Cl)CC1CCC2
InChIInChI=1S/C22H21ClFNO2/c23-19-10-5-11-20(24)21(19)16-12-17-8-4-9-18(13-16)25(17)22(26)27-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyLELQEIAJUGRCLF-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
9H-fluoren-9-ylmethyl 3-(2,6-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966441
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969409
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967473
benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968072
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
9H-fluoren-9-ylmethyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966040

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969219) is benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3c(F)cccc3Cl)CC1CCC2.
What is the InChIKey of benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LELQEIAJUGRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c23-19-10-5-11-20(24)21(19)16-12-17-8-4-9-18(13-16)25(17)22(26)27-14-15-6-2-1-3-7-15/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2.
What are the key properties of benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 385.87 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).