benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C23H25NO2 — CID 171969772

IUPACbenzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c1-2-17-8-10-19(11-9-17)20-14-21-12-13-22(15-20)24(21)23(25)26-16-18-6-4-3-5-7-18/h3-11,14,21-22H,2,12-13,15-16H2,1H3
InChIKeyPSFKTWHIJZQWTI-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.21
Rot. Bonds4

About benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969772) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969772
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Namebenzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c1-2-17-8-10-19(11-9-17)20-14-21-12-13-22(15-20)24(21)23(25)26-16-18-6-4-3-5-7-18/h3-11,14,21-22H,2,12-13,15-16H2,1H3
InChIKeyPSFKTWHIJZQWTI-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969772) is benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is PSFKTWHIJZQWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-17-8-10-19(11-9-17)20-14-21-12-13-22(15-20)24(21)23(25)26-16-18-6-4-3-5-7-18/h3-11,14,21-22H,2,12-13,15-16H2,1H3.
What are the key properties of benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).