1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C17H27NO3S — CID 72879782

IUPAC1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCOCC[C@]1(O)CCN(C(=O)CCCc2cccs2)C[C@H]1C
InChIInChI=1S/C17H27NO3S/c1-14-13-18(10-8-17(14,20)9-11-21-2)16(19)7-3-5-15-6-4-12-22-15/h4,6,12,14,20H,3,5,7-11,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyGUWLJFXVTJZUBN-RHSMWYFYSA-N
MW325.47 g/mol
LogP2.71
Rot. Bonds7

About 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 72879782) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID72879782
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCOCC[C@]1(O)CCN(C(=O)CCCc2cccs2)C[C@H]1C
InChIInChI=1S/C17H27NO3S/c1-14-13-18(10-8-17(14,20)9-11-21-2)16(19)7-3-5-15-6-4-12-22-15/h4,6,12,14,20H,3,5,7-11,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyGUWLJFXVTJZUBN-RHSMWYFYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 72879782) is 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one is COCC[C@]1(O)CCN(C(=O)CCCc2cccs2)C[C@H]1C.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is GUWLJFXVTJZUBN-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-14-13-18(10-8-17(14,20)9-11-21-2)16(19)7-3-5-15-6-4-12-22-15/h4,6,12,14,20H,3,5,7-11,13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 325.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 72879782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).