[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone

C15H23NO3S — CID 72929651

IUPAC[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCOC[C@]1(O)CCN(C(=O)c2csc(C)c2)CC1(C)C
InChIInChI=1S/C15H23NO3S/c1-11-7-12(8-20-11)13(17)16-6-5-15(18,10-19-4)14(2,3)9-16/h7-8,18H,5-6,9-10H2,1-4H3/t15-/m1/s1
InChIKeyUGRWSTAGLRAITB-OAHLLOKOSA-N
MW297.42 g/mol
LogP2.31
Rot. Bonds3

About [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone

[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone (PubChem CID 72929651) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone
PubChem CID72929651
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCOC[C@]1(O)CCN(C(=O)c2csc(C)c2)CC1(C)C
InChIInChI=1S/C15H23NO3S/c1-11-7-12(8-20-11)13(17)16-6-5-15(18,10-19-4)14(2,3)9-16/h7-8,18H,5-6,9-10H2,1-4H3/t15-/m1/s1
InChIKeyUGRWSTAGLRAITB-OAHLLOKOSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The IUPAC name of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone (CID 72929651) is [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone is COC[C@]1(O)CCN(C(=O)c2csc(C)c2)CC1(C)C.
What is the InChIKey of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The InChIKey is UGRWSTAGLRAITB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11-7-12(8-20-11)13(17)16-6-5-15(18,10-19-4)14(2,3)9-16/h7-8,18H,5-6,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone has a molecular weight of 297.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 72929651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).