[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate

C12H17NO2S — CID 2375076

IUPAC[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@H]2CCCN(C)C2)s1
InChIInChI=1S/C12H17NO2S/c1-9-5-6-11(16-9)12(14)15-10-4-3-7-13(2)8-10/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyZLYRZPYUKAIUIR-JTQLQIEISA-N
MW239.34 g/mol
LogP2.31
Rot. Bonds2

About [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate

[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate (PubChem CID 2375076) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
PubChem CID2375076
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@H]2CCCN(C)C2)s1
InChIInChI=1S/C12H17NO2S/c1-9-5-6-11(16-9)12(14)15-10-4-3-7-13(2)8-10/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyZLYRZPYUKAIUIR-JTQLQIEISA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate (CID 2375076) is [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@H]2CCCN(C)C2)s1.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is ZLYRZPYUKAIUIR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-5-6-11(16-9)12(14)15-10-4-3-7-13(2)8-10/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate?
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2375076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).