benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H43NO3 — CID 171948449

IUPACbenzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H43NO3/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/h10-12,15-16,24-26H,2-9,13-14,17-22H2,1H3
InChIKeyWMCGPCVORXDNMM-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.45
Rot. Bonds13

About benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948449) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948449
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Namebenzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H43NO3/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/h10-12,15-16,24-26H,2-9,13-14,17-22H2,1H3
InChIKeyWMCGPCVORXDNMM-UHFFFAOYSA-N
XLogP7.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945364
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683

Frequently Asked Questions

What is the IUPAC name of benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948449) is benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCCCCCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WMCGPCVORXDNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3/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/h10-12,15-16,24-26H,2-9,13-14,17-22H2,1H3.
What are the key properties of benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 441.66 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).