benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C25H23NO2 — CID 171968651

IUPACbenzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4ccccc4c3)CC1CC2
InChIInChI=1S/C25H23NO2/c27-25(28-17-18-6-2-1-3-7-18)26-23-12-13-24(26)16-22(15-23)21-11-10-19-8-4-5-9-20(19)14-21/h1-11,14-15,23-24H,12-13,16-17H2
InChIKeyPUDMYMGQRYJHGU-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.80
Rot. Bonds3

About benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171968651) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171968651
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Namebenzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4ccccc4c3)CC1CC2
InChIInChI=1S/C25H23NO2/c27-25(28-17-18-6-2-1-3-7-18)26-23-12-13-24(26)16-22(15-23)21-11-10-19-8-4-5-9-20(19)14-21/h1-11,14-15,23-24H,12-13,16-17H2
InChIKeyPUDMYMGQRYJHGU-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967849
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969693
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967759
benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967424
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584

Frequently Asked Questions

What is the IUPAC name of benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171968651) is benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc4ccccc4c3)CC1CC2.
What is the InChIKey of benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is PUDMYMGQRYJHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28-17-18-6-2-1-3-7-18)26-23-12-13-24(26)16-22(15-23)21-11-10-19-8-4-5-9-20(19)14-21/h1-11,14-15,23-24H,12-13,16-17H2.
What are the key properties of benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171968651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).