methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate

C14H21NO3S — CID 97343816

IUPACmethyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN2[C@H](CO)CCC[C@@H]2C)s1
InChIInChI=1S/C14H21NO3S/c1-10-4-3-5-11(9-16)15(10)8-12-6-7-13(19-12)14(17)18-2/h6-7,10-11,16H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyRTYJWFHTXMTYIJ-QWRGUYRKSA-N
MW283.39 g/mol
LogP2.27
Rot. Bonds4

About methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate

methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 97343816) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID97343816
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN2[C@H](CO)CCC[C@@H]2C)s1
InChIInChI=1S/C14H21NO3S/c1-10-4-3-5-11(9-16)15(10)8-12-6-7-13(19-12)14(17)18-2/h6-7,10-11,16H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyRTYJWFHTXMTYIJ-QWRGUYRKSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate (CID 97343816) is methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CN2[C@H](CO)CCC[C@@H]2C)s1.
What is the InChIKey of methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is RTYJWFHTXMTYIJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-4-3-5-11(9-16)15(10)8-12-6-7-13(19-12)14(17)18-2/h6-7,10-11,16H,3-5,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate?
methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 97343816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).