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

C22H23NO3 — CID 171969584

IUPACbenzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc(O)cc3)CC1CCC2
InChIInChI=1S/C22H23NO3/c24-21-11-9-17(10-12-21)18-13-19-7-4-8-20(14-18)23(19)22(25)26-15-16-5-2-1-3-6-16/h1-3,5-6,9-13,19-20,24H,4,7-8,14-15H2
InChIKeyUQPRENPFVKOIHY-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.74
Rot. Bonds3

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

benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969584) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969584
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namebenzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc(O)cc3)CC1CCC2
InChIInChI=1S/C22H23NO3/c24-21-11-9-17(10-12-21)18-13-19-7-4-8-20(14-18)23(19)22(25)26-15-16-5-2-1-3-6-16/h1-3,5-6,9-13,19-20,24H,4,7-8,14-15H2
InChIKeyUQPRENPFVKOIHY-UHFFFAOYSA-N
XLogP4.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967022
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969584) is benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc(O)cc3)CC1CCC2.
What is the InChIKey of benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is UQPRENPFVKOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-21-11-9-17(10-12-21)18-13-19-7-4-8-20(14-18)23(19)22(25)26-15-16-5-2-1-3-6-16/h1-3,5-6,9-13,19-20,24H,4,7-8,14-15H2.
What are the key properties of benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).