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

C14H20ClNO2S — CID 21152751

IUPACmethyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@@H]2CC[C@H]([C@H]1c1cccs1)N2C.Cl
InChIInChI=1S/C14H19NO2S.ClH/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;1H/t9-,10-,11+,13-;/m0./s1
InChIKeyDIPRVHGFSQWIOK-VNQUIELQSA-N
MW301.84 g/mol
LogP2.91
Rot. Bonds2

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

methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (PubChem CID 21152751) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
PubChem CID21152751
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Namemethyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C[C@@H]2CC[C@H]([C@H]1c1cccs1)N2C.Cl
InChIInChI=1S/C14H19NO2S.ClH/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;1H/t9-,10-,11+,13-;/m0./s1
InChIKeyDIPRVHGFSQWIOK-VNQUIELQSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3052072
methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3051997
8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
CID 70575107
methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679969
methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679961
methyl (1R,2S,3S,5R)-8-(2-cyanoethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90680134
methyl 8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22944649
methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90680162
1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
CID 90680157
methyl (1R,2R,3R,5S)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67768471
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 102437326
bis[(1R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2R,3S,4R)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 102437327

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride (CID 21152751) is methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is COC(=O)[C@H]1C[C@@H]2CC[C@H]([C@H]1c1cccs1)N2C.Cl.
What is the InChIKey of methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
The InChIKey is DIPRVHGFSQWIOK-VNQUIELQSA-N. The full InChI is InChI=1S/C14H19NO2S.ClH/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;1H/t9-,10-,11+,13-;/m0./s1.
What are the key properties of methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride?
methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride has a molecular weight of 301.84 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride is sourced from PubChem (CID 21152751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).