1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one

C12H18N2O2 — CID 54488109

IUPAC1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one
SMILESCc1ccn([C@H]2CCN(C)C[C@@H]2O)c(=O)c1
InChIInChI=1S/C12H18N2O2/c1-9-3-6-14(12(16)7-9)10-4-5-13(2)8-11(10)15/h3,6-7,10-11,15H,4-5,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyXTUGYIBKBDRKFU-QWRGUYRKSA-N
MW222.29 g/mol
LogP0.39
Rot. Bonds1

About 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one

1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one (PubChem CID 54488109) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one
PubChem CID54488109
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one
SMILESCc1ccn([C@H]2CCN(C)C[C@@H]2O)c(=O)c1
InChIInChI=1S/C12H18N2O2/c1-9-3-6-14(12(16)7-9)10-4-5-13(2)8-11(10)15/h3,6-7,10-11,15H,4-5,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyXTUGYIBKBDRKFU-QWRGUYRKSA-N
XLogP0.39
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one (CID 54488109) is 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one is Cc1ccn([C@H]2CCN(C)C[C@@H]2O)c(=O)c1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one?
The InChIKey is XTUGYIBKBDRKFU-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-3-6-14(12(16)7-9)10-4-5-13(2)8-11(10)15/h3,6-7,10-11,15H,4-5,8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one?
1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one has a molecular weight of 222.29 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4-methylpyridin-2-one is sourced from PubChem (CID 54488109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).