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

C14H19NO2S — CID 71717273

IUPACmethyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccs1)N2C
InChIInChI=1S/C14H19NO2S/c1-15-9-5-6-11(15)13(14(16)17-2)10(8-9)12-4-3-7-18-12/h3-4,7,9-11,13H,5-6,8H2,1-2H3/t9-,10-,11?,13+/m1/s1
InChIKeyOMCHIARCKMEFQQ-XXGFMELYSA-N
MW265.38 g/mol
LogP2.49
Rot. Bonds2

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

methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71717273) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71717273
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccs1)N2C
InChIInChI=1S/C14H19NO2S/c1-15-9-5-6-11(15)13(14(16)17-2)10(8-9)12-4-3-7-18-12/h3-4,7,9-11,13H,5-6,8H2,1-2H3/t9-,10-,11?,13+/m1/s1
InChIKeyOMCHIARCKMEFQQ-XXGFMELYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71717273) is methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1cccs1)N2C.
What is the InChIKey of methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is OMCHIARCKMEFQQ-XXGFMELYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15-9-5-6-11(15)13(14(16)17-2)10(8-9)12-4-3-7-18-12/h3-4,7,9-11,13H,5-6,8H2,1-2H3/t9-,10-,11?,13+/m1/s1.
What are the key properties of methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71717273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).