benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C20H21NO2S — CID 171971594

IUPACbenzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccs3)CC1CCC2
InChIInChI=1S/C20H21NO2S/c22-20(23-14-15-6-2-1-3-7-15)21-17-8-4-9-18(21)13-16(12-17)19-10-5-11-24-19/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyGTGRUAJOGKDISR-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.10
Rot. Bonds3

About benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171971594) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171971594
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Namebenzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccs3)CC1CCC2
InChIInChI=1S/C20H21NO2S/c22-20(23-14-15-6-2-1-3-7-15)21-17-8-4-9-18(21)13-16(12-17)19-10-5-11-24-19/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2
InChIKeyGTGRUAJOGKDISR-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969219

Frequently Asked Questions

What is the IUPAC name of benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171971594) is benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cccs3)CC1CCC2.
What is the InChIKey of benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is GTGRUAJOGKDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-20(23-14-15-6-2-1-3-7-15)21-17-8-4-9-18(21)13-16(12-17)19-10-5-11-24-19/h1-3,5-7,10-12,17-18H,4,8-9,13-14H2.
What are the key properties of benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).