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

C22H23NO2S — CID 171969693

IUPACbenzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCSc1cccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H23NO2S/c1-26-21-9-5-8-17(14-21)18-12-19-10-11-20(13-18)23(19)22(24)25-15-16-6-3-2-4-7-16/h2-9,12,14,19-20H,10-11,13,15H2,1H3
InChIKeyCIXGONXUAOEUSA-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.37
Rot. Bonds4

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

benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969693) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969693
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Namebenzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCSc1cccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H23NO2S/c1-26-21-9-5-8-17(14-21)18-12-19-10-11-20(13-18)23(19)22(24)25-15-16-6-3-2-4-7-16/h2-9,12,14,19-20H,10-11,13,15H2,1H3
InChIKeyCIXGONXUAOEUSA-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967759
benzyl 3-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967849
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967424

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969693) is benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CSc1cccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CIXGONXUAOEUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-26-21-9-5-8-17(14-21)18-12-19-10-11-20(13-18)23(19)22(24)25-15-16-6-3-2-4-7-16/h2-9,12,14,19-20H,10-11,13,15H2,1H3.
What are the key properties of benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).