1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone

C14H20N2O4 — CID 166244936

IUPAC1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(O)(CO)CC2)nc1
InChIInChI=1S/C14H20N2O4/c1-20-12-3-2-11(15-9-12)8-13(18)16-6-4-14(19,10-17)5-7-16/h2-3,9,17,19H,4-8,10H2,1H3
InChIKeyTVWJINOFGUPOTR-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.02
Rot. Bonds4

About 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone

1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone (PubChem CID 166244936) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
PubChem CID166244936
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(O)(CO)CC2)nc1
InChIInChI=1S/C14H20N2O4/c1-20-12-3-2-11(15-9-12)8-13(18)16-6-4-14(19,10-17)5-7-16/h2-3,9,17,19H,4-8,10H2,1H3
InChIKeyTVWJINOFGUPOTR-UHFFFAOYSA-N
XLogP-0.02
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone (CID 166244936) is 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone is COc1ccc(CC(=O)N2CCC(O)(CO)CC2)nc1.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
The InChIKey is TVWJINOFGUPOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-12-3-2-11(15-9-12)8-13(18)16-6-4-14(19,10-17)5-7-16/h2-3,9,17,19H,4-8,10H2,1H3.
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone has a molecular weight of 280.32 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 166244936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).