methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate

C12H17NO2S — CID 90679945

IUPACmethyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(C)C[C@@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-13-6-5-9(12(14)15-2)10(8-13)11-4-3-7-16-11/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10-/m0/s1
InChIKeyODQJBHMBSNYJQO-UWVGGRQHSA-N
MW239.34 g/mol
LogP1.96
Rot. Bonds2

About methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate

methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate (PubChem CID 90679945) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
PubChem CID90679945
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(C)C[C@@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-13-6-5-9(12(14)15-2)10(8-13)11-4-3-7-16-11/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10-/m0/s1
InChIKeyODQJBHMBSNYJQO-UWVGGRQHSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester
CID 670001
(3S,4S)-methyl 1-methyl-4-(4-(thiophen-2-yl)phenyl)piperidine-3-carboxylate
CID 44416867
(3S,4S)-methyl 1-methyl-4-(4-(thiophen-3-yl)phenyl)piperidine-3-carboxylate
CID 44416885
methyl (2S,3S,5R)-8-methyl-3-thiophen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717273
methyl (1R,2S,3R,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679939
methyl (1R,2S,3S,5R)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90679950
methyl (1S,2R,3R,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90679952
methyl (1R,2S,3S,5R)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90679954
methanesulfonic acid;methyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679959
methyl (1R,2S,3S,5R)-8-(2-hydroxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90679965
8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 8-methyl-2-(2-thienyl)-, methyl ester, hydrochloride, (exo,exo)-(+-)-
CID 3051996
8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 2-(2-thienyl)-, ethyl ester, hydrochloride, (exo,exo)-
CID 3051998

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
The IUPAC name of methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate (CID 90679945) is methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate is COC(=O)[C@H]1CCN(C)C[C@@H]1c1cccs1.
What is the InChIKey of methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
The InChIKey is ODQJBHMBSNYJQO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13-6-5-9(12(14)15-2)10(8-13)11-4-3-7-16-11/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 90679945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).