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

C23H25NO2 — CID 171969768

IUPACbenzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCc1ccccc1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO2/c1-2-18-10-6-7-11-22(18)19-14-20-12-13-21(15-19)24(20)23(25)26-16-17-8-4-3-5-9-17/h3-11,14,20-21H,2,12-13,15-16H2,1H3
InChIKeyCSQLXGZZUVVAKA-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.21
Rot. Bonds4

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

benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969768) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969768
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Namebenzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCc1ccccc1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO2/c1-2-18-10-6-7-11-22(18)19-14-20-12-13-21(15-19)24(20)23(25)26-16-17-8-4-3-5-9-17/h3-11,14,20-21H,2,12-13,15-16H2,1H3
InChIKeyCSQLXGZZUVVAKA-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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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 70243109
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969438
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969768) is benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCc1ccccc1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CSQLXGZZUVVAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-18-10-6-7-11-22(18)19-14-20-12-13-21(15-19)24(20)23(25)26-16-17-8-4-3-5-9-17/h3-11,14,20-21H,2,12-13,15-16H2,1H3.
What are the key properties of benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(2-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-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).