benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H27NO3 — CID 171944493

IUPACbenzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=Cc1cccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H27NO3/c1-2-18-10-6-11-20(14-18)24(27)21-15-22-12-7-13-23(16-21)26(22)25(28)29-17-19-8-4-3-5-9-19/h2-6,8-11,14,21-23H,1,7,12-13,15-17H2
InChIKeyYRXJBULABCXTIQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.48
Rot. Bonds5

About benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171944493) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171944493
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namebenzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=Cc1cccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H27NO3/c1-2-18-10-6-11-20(14-18)24(27)21-15-22-12-7-13-23(16-21)26(22)25(28)29-17-19-8-4-3-5-9-19/h2-6,8-11,14,21-23H,1,7,12-13,15-17H2
InChIKeyYRXJBULABCXTIQ-UHFFFAOYSA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171944493) is benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=Cc1cccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YRXJBULABCXTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-2-18-10-6-11-20(14-18)24(27)21-15-22-12-7-13-23(16-21)26(22)25(28)29-17-19-8-4-3-5-9-19/h2-6,8-11,14,21-23H,1,7,12-13,15-17H2.
What are the key properties of benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171944493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).