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

C21H25NO2S — CID 90679964

IUPACmethyl (1R,2S,3S,5R)-8-(2-phenylethyl)-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)N2CCc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-24-21(23)17-14-16-9-10-18(20(17)19-8-5-13-25-19)22(16)12-11-15-6-3-2-4-7-15/h2-8,13,16-18,20H,9-12,14H2,1H3/t16-,17+,18-,20+/m1/s1
InChIKeyVBIRJBDATDEWNQ-RMJJICAUSA-N
MW355.50 g/mol
LogP4.10
Rot. Bonds5

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

methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679964) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679964
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Namemethyl (1R,2S,3S,5R)-8-(2-phenylethyl)-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)N2CCc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-24-21(23)17-14-16-9-10-18(20(17)19-8-5-13-25-19)22(16)12-11-15-6-3-2-4-7-15/h2-8,13,16-18,20H,9-12,14H2,1H3/t16-,17+,18-,20+/m1/s1
InChIKeyVBIRJBDATDEWNQ-RMJJICAUSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-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-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679964) is methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-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)N2CCc1ccccc1.
What is the InChIKey of methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VBIRJBDATDEWNQ-RMJJICAUSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-24-21(23)17-14-16-9-10-18(20(17)19-8-5-13-25-19)22(16)12-11-15-6-3-2-4-7-15/h2-8,13,16-18,20H,9-12,14H2,1H3/t16-,17+,18-,20+/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 355.50 g/mol, XLogP of 4.10, 5 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-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).