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

C22H31NO3 — CID 171937944

IUPACbenzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-2-3-4-8-11-21(24)18-14-19-12-13-20(15-18)23(19)22(25)26-16-17-9-6-5-7-10-17/h5-7,9-10,18-20H,2-4,8,11-16H2,1H3
InChIKeyPOJOBYYZGPKRQP-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.11
Rot. Bonds8

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

benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171937944) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171937944
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namebenzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-2-3-4-8-11-21(24)18-14-19-12-13-20(15-18)23(19)22(25)26-16-17-9-6-5-7-10-17/h5-7,9-10,18-20H,2-4,8,11-16H2,1H3
InChIKeyPOJOBYYZGPKRQP-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.11
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-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
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
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
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-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171937944) is benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is POJOBYYZGPKRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-3-4-8-11-21(24)18-14-19-12-13-20(15-18)23(19)22(25)26-16-17-9-6-5-7-10-17/h5-7,9-10,18-20H,2-4,8,11-16H2,1H3.
What are the key properties of benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171937944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).