methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H23NO2S — CID 11371257

IUPACmethyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C
InChIInChI=1S/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3
InChIKeyXDCKKLJZZNMBOS-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.15
Rot. Bonds3

About methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11371257) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11371257
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Namemethyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C
InChIInChI=1S/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3
InChIKeyXDCKKLJZZNMBOS-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

3-[4-(5-Bromo-thiophen-2-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389368
8-Methyl-3-(4-thiophen-2-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389452
Methyl 8-methyl-3-(4-(thiophen-3-yl)phenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46226540
(+/-)-threo-N-(2-Methylthiopene)methylphenidate
CID 52945836
(+/-)-threo-N-(3-Methylthiopene)methylphenidate
CID 52947084
3-(4-Thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389362
3-[4-(5-Chloro-thiophen-2-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389385
3-(4-Thiophen-2-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389451
3beta-(4-Methylthiophenyl)nortropane-2beta-carboxylic acid methyl ester
CID 45481775
3beta-(4-Methylthiophenyl)tropane-2beta-carboxylic acid methylester
CID 45481787
3-[4-(4-Bromo-thiophen-3-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389507
3-[4-(5-Amino-thiophen-2-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389530

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11371257) is methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XDCKKLJZZNMBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3.
What are the key properties of methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 341.48 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11371257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).