methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate

C20H23NO2S — CID 90679963

IUPACmethyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2Cc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-23-20(22)16-12-15-9-10-17(19(16)18-8-5-11-24-18)21(15)13-14-6-3-2-4-7-14/h2-8,11,15-17,19H,9-10,12-13H2,1H3/t15-,16+,17-,19+/m1/s1
InChIKeyCZZOEULDQDWSJA-NTDBWNAOSA-N
MW341.48 g/mol
LogP4.06
Rot. Bonds4

About methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679963) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679963
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Namemethyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2Cc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-23-20(22)16-12-15-9-10-17(19(16)18-8-5-11-24-18)21(15)13-14-6-3-2-4-7-14/h2-8,11,15-17,19H,9-10,12-13H2,1H3/t15-,16+,17-,19+/m1/s1
InChIKeyCZZOEULDQDWSJA-NTDBWNAOSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679963) is methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2Cc1ccccc1.
What is the InChIKey of methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is CZZOEULDQDWSJA-NTDBWNAOSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-23-20(22)16-12-15-9-10-17(19(16)18-8-5-11-24-18)21(15)13-14-6-3-2-4-7-14/h2-8,11,15-17,19H,9-10,12-13H2,1H3/t15-,16+,17-,19+/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 341.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).