2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one

C13H19NO5 — CID 56882884

IUPAC2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CC[C@H](CO)[C@H](O)C2)cc1=O
InChIInChI=1S/C13H19NO5/c1-18-13-8-19-10(4-11(13)16)5-14-3-2-9(7-15)12(17)6-14/h4,8-9,12,15,17H,2-3,5-7H2,1H3/t9-,12-/m1/s1
InChIKeyQUXMZRYPCAIZDS-BXKDBHETSA-N
MW269.30 g/mol
LogP-0.18
Rot. Bonds4

About 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one

2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one (PubChem CID 56882884) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one
PubChem CID56882884
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CC[C@H](CO)[C@H](O)C2)cc1=O
InChIInChI=1S/C13H19NO5/c1-18-13-8-19-10(4-11(13)16)5-14-3-2-9(7-15)12(17)6-14/h4,8-9,12,15,17H,2-3,5-7H2,1H3/t9-,12-/m1/s1
InChIKeyQUXMZRYPCAIZDS-BXKDBHETSA-N
XLogP-0.18
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one (CID 56882884) is 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one is COc1coc(CN2CC[C@H](CO)[C@H](O)C2)cc1=O.
What is the InChIKey of 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is QUXMZRYPCAIZDS-BXKDBHETSA-N. The full InChI is InChI=1S/C13H19NO5/c1-18-13-8-19-10(4-11(13)16)5-14-3-2-9(7-15)12(17)6-14/h4,8-9,12,15,17H,2-3,5-7H2,1H3/t9-,12-/m1/s1.
What are the key properties of 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one?
2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 269.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 56882884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).