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

C22H23NO4 — CID 171969295

IUPACbenzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c1-25-21-9-7-17(8-10-21)18-11-19-14-26-15-20(12-18)23(19)22(24)27-13-16-5-3-2-4-6-16/h2-11,19-20H,12-15H2,1H3
InChIKeyRLSJBJBBFGWYOJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.89
Rot. Bonds4

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

benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171969295) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171969295
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namebenzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO4/c1-25-21-9-7-17(8-10-21)18-11-19-14-26-15-20(12-18)23(19)22(24)27-13-16-5-3-2-4-6-16/h2-11,19-20H,12-15H2,1H3
InChIKeyRLSJBJBBFGWYOJ-UHFFFAOYSA-N
XLogP3.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968078
benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969068
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171969295) is benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is RLSJBJBBFGWYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-25-21-9-7-17(8-10-21)18-11-19-14-26-15-20(12-18)23(19)22(24)27-13-16-5-3-2-4-6-16/h2-11,19-20H,12-15H2,1H3.
What are the key properties of benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171969295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).