benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C27H25NO2 — CID 171967595

IUPACbenzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccc(-c4ccccc4)c3)CC1CC2
InChIInChI=1S/C27H25NO2/c29-27(30-19-20-8-3-1-4-9-20)28-25-14-15-26(28)18-24(17-25)23-13-7-12-22(16-23)21-10-5-2-6-11-21/h1-13,16-17,25-26H,14-15,18-19H2
InChIKeyCAVJNMAASCGWHR-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.31
Rot. Bonds4

About benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967595) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967595
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Namebenzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccc(-c4ccccc4)c3)CC1CC2
InChIInChI=1S/C27H25NO2/c29-27(30-19-20-8-3-1-4-9-20)28-25-14-15-26(28)18-24(17-25)23-13-7-12-22(16-23)21-10-5-2-6-11-21/h1-13,16-17,25-26H,14-15,18-19H2
InChIKeyCAVJNMAASCGWHR-UHFFFAOYSA-N
XLogP6.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969693
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967759
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-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970922
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968433

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967595) is benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cccc(-c4ccccc4)c3)CC1CC2.
What is the InChIKey of benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CAVJNMAASCGWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c29-27(30-19-20-8-3-1-4-9-20)28-25-14-15-26(28)18-24(17-25)23-13-7-12-22(16-23)21-10-5-2-6-11-21/h1-13,16-17,25-26H,14-15,18-19H2.
What are the key properties of benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).