benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H29NO3 — CID 171938598

IUPACbenzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-2-3-5-10-20(23)17-13-18-11-12-19(14-17)22(18)21(24)25-15-16-8-6-4-7-9-16/h4,6-9,17-19H,2-3,5,10-15H2,1H3
InChIKeySZJXMYUAPYPONV-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.72
Rot. Bonds7

About benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938598) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938598
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namebenzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-2-3-5-10-20(23)17-13-18-11-12-19(14-17)22(18)21(24)25-15-16-8-6-4-7-9-16/h4,6-9,17-19H,2-3,5,10-15H2,1H3
InChIKeySZJXMYUAPYPONV-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-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-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
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-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938598) is benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SZJXMYUAPYPONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-2-3-5-10-20(23)17-13-18-11-12-19(14-17)22(18)21(24)25-15-16-8-6-4-7-9-16/h4,6-9,17-19H,2-3,5,10-15H2,1H3.
What are the key properties of benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).