methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate

C12H15NO5 — CID 137357201

IUPACmethyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C)c(O)c1COC(C)=O
InChIInChI=1S/C12H15NO5/c1-7-12(16)10(6-18-8(2)14)9(5-13-7)4-11(15)17-3/h5,16H,4,6H2,1-3H3
InChIKeyAFZXLVVGVBLHKU-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate

methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate (PubChem CID 137357201) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate
PubChem CID137357201
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C)c(O)c1COC(C)=O
InChIInChI=1S/C12H15NO5/c1-7-12(16)10(6-18-8(2)14)9(5-13-7)4-11(15)17-3/h5,16H,4,6H2,1-3H3
InChIKeyAFZXLVVGVBLHKU-UHFFFAOYSA-N
XLogP0.87
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(5-hydroxy-2-methyl-3-pyridinyl)acetate
CID 131095817
[3-acetyloxy-5-(methoxymethyl)-2-methyl-4-pyridinyl]methyl acetate
CID 122642714
ethyl 2-(5-hydroxy-4,6-dimethyl-3-pyridinyl)acetate
CID 129116376
[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
CID 155490226
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 162159235
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171380537
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate
CID 122642382
ethyl 3-[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]propanoate
CID 139770420
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
[4-[(carbamoylamino)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 15160183
[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate
CID 135331323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate (CID 137357201) is methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate is COC(=O)Cc1cnc(C)c(O)c1COC(C)=O.
What is the InChIKey of methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate?
The InChIKey is AFZXLVVGVBLHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-12(16)10(6-18-8(2)14)9(5-13-7)4-11(15)17-3/h5,16H,4,6H2,1-3H3.
What are the key properties of methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate?
methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate has a molecular weight of 253.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 137357201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).