benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C23H23NO3 — CID 171969068

IUPACbenzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC=Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO3/c1-2-17-8-10-19(11-9-17)20-12-21-15-26-16-22(13-20)24(21)23(25)27-14-18-6-4-3-5-7-18/h2-12,21-22H,1,13-16H2
InChIKeyZSOABQFJFQLHDD-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.52
Rot. Bonds4

About benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171969068) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171969068
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Namebenzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC=Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO3/c1-2-17-8-10-19(11-9-17)20-12-21-15-26-16-22(13-20)24(21)23(25)27-14-18-6-4-3-5-7-18/h2-12,21-22H,1,13-16H2
InChIKeyZSOABQFJFQLHDD-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968078
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967715
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968998
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-(3-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968176

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171969068) is benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is C=Cc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is ZSOABQFJFQLHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-2-17-8-10-19(11-9-17)20-12-21-15-26-16-22(13-20)24(21)23(25)27-14-18-6-4-3-5-7-18/h2-12,21-22H,1,13-16H2.
What are the key properties of benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171969068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).