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

C20H23NO2S — CID 46226540

IUPACmethyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccsc3)cc1)N2C
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/t16?,17-,18?,19+/m1/s1
InChIKeyXDCKKLJZZNMBOS-CHPDAQJUSA-N
MW341.48 g/mol
LogP4.15
Rot. Bonds3

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

methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46226540) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46226540
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Namemethyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccsc3)cc1)N2C
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/t16?,17-,18?,19+/m1/s1
InChIKeyXDCKKLJZZNMBOS-CHPDAQJUSA-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 (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46226540) is methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccsc3)cc1)N2C.
What is the InChIKey of methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XDCKKLJZZNMBOS-CHPDAQJUSA-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/t16?,17-,18?,19+/m1/s1.
What are the key properties of methyl (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-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 (2S,3S)-8-methyl-3-(4-thiophen-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46226540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).