3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one

C13H19NO4 — CID 71591063

IUPAC3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(CO)CC2)o1
InChIInChI=1S/C13H19NO4/c1-9-6-11(16)13(17)12(18-9)7-14-4-2-10(8-15)3-5-14/h6,10,15,17H,2-5,7-8H2,1H3
InChIKeyUXIGJCVTUGFZCX-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.86
Rot. Bonds3

About 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one

3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one (PubChem CID 71591063) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one
PubChem CID71591063
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(CO)CC2)o1
InChIInChI=1S/C13H19NO4/c1-9-6-11(16)13(17)12(18-9)7-14-4-2-10(8-15)3-5-14/h6,10,15,17H,2-5,7-8H2,1H3
InChIKeyUXIGJCVTUGFZCX-UHFFFAOYSA-N
XLogP0.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidine-4-carboxylate
CID 675463
3-hydroxy-6-methyl-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 56723680
3-Hydroxy-6-methyl-2-[(3-methyl-1-piperidyl)methyl]pyran-4-one
CID 71591028
3-Hydroxy-6-methyl-2-[(4-methyl-1-piperidyl)methyl]pyran-4-one
CID 71591029
2-[(3,5-Dimethyl-1-piperidyl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591031
2-[(5-Ethyl-2-methyl-1-piperidyl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591032
3-Hydroxy-6-methyl-2-[(4-propyl-1-piperidyl)methyl]pyran-4-one
CID 71591033
3-Hydroxy-2-[(3-hydroxy-1-piperidyl)methyl]-6-methyl-pyran-4-one
CID 71591034
3-Hydroxy-2-[(4-hydroxy-1-piperidyl)methyl]-6-methyl-pyran-4-one
CID 71591035
Ethyl 1-[(3-hydroxy-6-methyl-4-oxo-pyran-2-yl)methyl]piperidine-4-carboxylate
CID 71591080
3-Hydroxy-2-[[3-(hydroxymethyl)-1-piperidyl]methyl]-6-methyl-pyran-4-one
CID 71591081
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-yl)methyl]-4H-pyran-4-one
CID 720192

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one (CID 71591063) is 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCC(CO)CC2)o1.
What is the InChIKey of 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
The InChIKey is UXIGJCVTUGFZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-6-11(16)13(17)12(18-9)7-14-4-2-10(8-15)3-5-14/h6,10,15,17H,2-5,7-8H2,1H3.
What are the key properties of 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one has a molecular weight of 253.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one is sourced from PubChem (CID 71591063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).