methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate

C16H23F2NO2S — CID 121314951

IUPACmethyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1csc([C@H](C)C2CCN(CC(F)F)CC2)c1C
InChIInChI=1S/C16H23F2NO2S/c1-10(12-4-6-19(7-5-12)8-14(17)18)15-11(2)13(9-22-15)16(20)21-3/h9-10,12,14H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyUOEACFBFORHVIQ-SNVBAGLBSA-N
MW331.43 g/mol
LogP3.92
Rot. Bonds5

About methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate

methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate (PubChem CID 121314951) has the molecular formula C16H23F2NO2S and a molecular weight of 331.43 g/mol. Its IUPAC name is methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate
PubChem CID121314951
Molecular FormulaC16H23F2NO2S
Molecular Weight331.43 g/mol
Exact Mass331.14
IUPAC Namemethyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1csc([C@H](C)C2CCN(CC(F)F)CC2)c1C
InChIInChI=1S/C16H23F2NO2S/c1-10(12-4-6-19(7-5-12)8-14(17)18)15-11(2)13(9-22-15)16(20)21-3/h9-10,12,14H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyUOEACFBFORHVIQ-SNVBAGLBSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate (CID 121314951) is methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate is COC(=O)c1csc([C@H](C)C2CCN(CC(F)F)CC2)c1C.
What is the InChIKey of methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate?
The InChIKey is UOEACFBFORHVIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H23F2NO2S/c1-10(12-4-6-19(7-5-12)8-14(17)18)15-11(2)13(9-22-15)16(20)21-3/h9-10,12,14H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate?
methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate has a molecular weight of 331.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 121314951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).