benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H31NO3 — CID 171937882

IUPACbenzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H31NO3/c1-2-3-4-8-14-22(25)19-15-20-12-9-13-21(16-19)24(20)23(26)27-17-18-10-6-5-7-11-18/h2,5-7,10-11,19-21H,1,3-4,8-9,12-17H2
InChIKeyBDCSVVHUNPVYHG-UHFFFAOYSA-N
MW369.50 g/mol
LogP5.27
Rot. Bonds8

About benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937882) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937882
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Namebenzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H31NO3/c1-2-3-4-8-14-22(25)19-15-20-12-9-13-21(16-19)24(20)23(26)27-17-18-10-6-5-7-11-18/h2,5-7,10-11,19-21H,1,3-4,8-9,12-17H2
InChIKeyBDCSVVHUNPVYHG-UHFFFAOYSA-N
XLogP5.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.27
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'}

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Related Compounds

benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
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-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-(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-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937882) is benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCCCC(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BDCSVVHUNPVYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-3-4-8-14-22(25)19-15-20-12-9-13-21(16-19)24(20)23(26)27-17-18-10-6-5-7-11-18/h2,5-7,10-11,19-21H,1,3-4,8-9,12-17H2.
What are the key properties of benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 369.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).