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

C12H17NO2S — CID 90679944

IUPACmethyl (3R,4R)-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+/m1/s1
InChIKeyODQJBHMBSNYJQO-ZJUUUORDSA-N
MW239.34 g/mol
LogP1.96
Rot. Bonds2

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

methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate (PubChem CID 90679944) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
PubChem CID90679944
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl (3R,4R)-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+/m1/s1
InChIKeyODQJBHMBSNYJQO-ZJUUUORDSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
The IUPAC name of methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate (CID 90679944) is methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4R)-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,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
The InChIKey is ODQJBHMBSNYJQO-ZJUUUORDSA-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+/m1/s1.
What are the key properties of methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate?
methyl (3R,4R)-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,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 90679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).