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

C14H19NO2S — CID 90679939

IUPACmethyl (1R,2S,3R,5R)-8-methyl-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)N2C
InChIInChI=1S/C14H19NO2S/c1-15-9-5-6-11(15)13(12-4-3-7-18-12)10(8-9)14(16)17-2/h3-4,7,9-11,13H,5-6,8H2,1-2H3/t9-,10-,11-,13+/m1/s1
InChIKeyOLEIJRADUVUZDK-UZWSLXQKSA-N
MW265.38 g/mol
LogP2.49
Rot. Bonds2

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

methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679939) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679939
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl (1R,2S,3R,5R)-8-methyl-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)N2C
InChIInChI=1S/C14H19NO2S/c1-15-9-5-6-11(15)13(12-4-3-7-18-12)10(8-9)14(16)17-2/h3-4,7,9-11,13H,5-6,8H2,1-2H3/t9-,10-,11-,13+/m1/s1
InChIKeyOLEIJRADUVUZDK-UZWSLXQKSA-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 (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

8-Methyl-3-(4-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 11371257
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
methyl (9Z)-9-[(5-methylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 9972253
methyl (1S,2R,6R,9Z)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44305453
8-Methyl-3-(3-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44307441
methyl (9Z)-9-[(5-butylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345356
methyl (9Z)-9-[(5-propylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345365
methyl (9Z)-9-[(5-ethylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345366
methyl (9Z)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345408
propan-2-yl (9Z)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44386729
methyl (9Z)-9-(3-thiophen-2-ylprop-2-ynylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44401514

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679939) is methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5R)-8-methyl-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)N2C.
What is the InChIKey of methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OLEIJRADUVUZDK-UZWSLXQKSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15-9-5-6-11(15)13(12-4-3-7-18-12)10(8-9)14(16)17-2/h3-4,7,9-11,13H,5-6,8H2,1-2H3/t9-,10-,11-,13+/m1/s1.
What are the key properties of methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-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 (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).