benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H41NO3 — CID 171948474

IUPACbenzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-13-19-27(30)24-20-25-17-14-18-26(21-24)29(25)28(31)32-22-23-15-11-10-12-16-23/h2,10-12,15-16,24-26H,1,3-9,13-14,17-22H2
InChIKeyPVHPJPMQDRWXFV-UHFFFAOYSA-N
MW439.64 g/mol
LogP7.22
Rot. Bonds13

About benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948474) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948474
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Namebenzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-13-19-27(30)24-20-25-17-14-18-26(21-24)29(25)28(31)32-22-23-15-11-10-12-16-23/h2,10-12,15-16,24-26H,1,3-9,13-14,17-22H2
InChIKeyPVHPJPMQDRWXFV-UHFFFAOYSA-N
XLogP7.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-dodec-11-enoyl-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-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
CID 171948471
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959573
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189

Frequently Asked Questions

What is the IUPAC name of benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948474) is benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PVHPJPMQDRWXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-13-19-27(30)24-20-25-17-14-18-26(21-24)29(25)28(31)32-22-23-15-11-10-12-16-23/h2,10-12,15-16,24-26H,1,3-9,13-14,17-22H2.
What are the key properties of benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 439.64 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).