2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one

C13H17NO6 — CID 56917548

IUPAC2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCCC(O)(CO)C2)cc1=O
InChIInChI=1S/C13H17NO6/c1-19-11-6-20-10(5-9(11)16)12(17)14-4-2-3-13(18,7-14)8-15/h5-6,15,18H,2-4,7-8H2,1H3
InChIKeyAZIJCHIFLJBGBK-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.39
Rot. Bonds3

About 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one

2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one (PubChem CID 56917548) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
PubChem CID56917548
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCCC(O)(CO)C2)cc1=O
InChIInChI=1S/C13H17NO6/c1-19-11-6-20-10(5-9(11)16)12(17)14-4-2-3-13(18,7-14)8-15/h5-6,15,18H,2-4,7-8H2,1H3
InChIKeyAZIJCHIFLJBGBK-UHFFFAOYSA-N
XLogP-0.39
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one (CID 56917548) is 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one is COc1coc(C(=O)N2CCCC(O)(CO)C2)cc1=O.
What is the InChIKey of 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
The InChIKey is AZIJCHIFLJBGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-19-11-6-20-10(5-9(11)16)12(17)14-4-2-3-13(18,7-14)8-15/h5-6,15,18H,2-4,7-8H2,1H3.
What are the key properties of 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one has a molecular weight of 283.28 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one is sourced from PubChem (CID 56917548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).