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

C14H19NO2S — CID 3052072

IUPACmethyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CC[C@@H](C1c1cccs1)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?/m0/s1
InChIKeyOLEIJRADUVUZDK-FOBZMYGMSA-N
MW265.38 g/mol
LogP2.49
Rot. Bonds2

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

methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 3052072) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID3052072
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CC[C@@H](C1c1cccs1)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?/m0/s1
InChIKeyOLEIJRADUVUZDK-FOBZMYGMSA-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

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Related Compounds

methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3051997
methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 21152751
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
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
1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
CID 90680157

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 3052072) is methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CC[C@@H](C1c1cccs1)N2C.
What is the InChIKey of methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OLEIJRADUVUZDK-FOBZMYGMSA-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?/m0/s1.
What are the key properties of methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S)-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 (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 3052072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).