5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one

C12H17NO4 — CID 102788993

IUPAC5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one
SMILESCC1CCN(Cc2cc(=O)c(O)co2)C1CO
InChIInChI=1S/C12H17NO4/c1-8-2-3-13(10(8)6-14)5-9-4-11(15)12(16)7-17-9/h4,7-8,10,14,16H,2-3,5-6H2,1H3
InChIKeyZNABSISJWWGVNA-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.55
Rot. Bonds3

About 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one

5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one (PubChem CID 102788993) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one
PubChem CID102788993
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one
SMILESCC1CCN(Cc2cc(=O)c(O)co2)C1CO
InChIInChI=1S/C12H17NO4/c1-8-2-3-13(10(8)6-14)5-9-4-11(15)12(16)7-17-9/h4,7-8,10,14,16H,2-3,5-6H2,1H3
InChIKeyZNABSISJWWGVNA-UHFFFAOYSA-N
XLogP0.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-5-hydroxypyran-4-one
CID 103442139
methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 60597208
[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 102788285
5-hydroxy-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyran-4-one
CID 78995679
methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 112632942
[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 102788244
[1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788541
2-[(3-aminopyrrolidin-1-yl)methyl]-5-hydroxypyran-4-one
CID 62068490
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782568
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
[3-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 102788811
2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one
CID 128590097

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one (CID 102788993) is 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one is CC1CCN(Cc2cc(=O)c(O)co2)C1CO.
What is the InChIKey of 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one?
The InChIKey is ZNABSISJWWGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-2-3-13(10(8)6-14)5-9-4-11(15)12(16)7-17-9/h4,7-8,10,14,16H,2-3,5-6H2,1H3.
What are the key properties of 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one has a molecular weight of 239.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 102788993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).