benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C24H27NO5 — CID 171967447

IUPACbenzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOc1cc(CC2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc(OC)c1
InChIInChI=1S/C24H27NO5/c1-27-22-11-19(12-23(13-22)28-2)8-18-9-20-15-29-16-21(10-18)25(20)24(26)30-14-17-6-4-3-5-7-17/h3-7,9,11-13,20-21H,8,10,14-16H2,1-2H3
InChIKeyMXJIZXPUSKSOMD-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.98
Rot. Bonds6

About benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967447) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967447
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namebenzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOc1cc(CC2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc(OC)c1
InChIInChI=1S/C24H27NO5/c1-27-22-11-19(12-23(13-22)28-2)8-18-9-20-15-29-16-21(10-18)25(20)24(26)30-14-17-6-4-3-5-7-17/h3-7,9,11-13,20-21H,8,10,14-16H2,1-2H3
InChIKeyMXJIZXPUSKSOMD-UHFFFAOYSA-N
XLogP3.98
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
benzyl 7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967244
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970930
benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973414
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(4,5-difluoro-2-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967986
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
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-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967447) is benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COc1cc(CC2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc(OC)c1.
What is the InChIKey of benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is MXJIZXPUSKSOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-27-22-11-19(12-23(13-22)28-2)8-18-9-20-15-29-16-21(10-18)25(20)24(26)30-14-17-6-4-3-5-7-17/h3-7,9,11-13,20-21H,8,10,14-16H2,1-2H3.
What are the key properties of benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).