methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate

C15H21NO6 — CID 52905457

IUPACmethyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C15H21NO6/c1-21-14(19)6-10-2-4-16(5-3-10)8-13-15(20)12(18)7-11(9-17)22-13/h7,10,17,20H,2-6,8-9H2,1H3
InChIKeyILHILIMMVKIQMI-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.61
Rot. Bonds5

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

methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate (PubChem CID 52905457) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate
PubChem CID52905457
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C15H21NO6/c1-21-14(19)6-10-2-4-16(5-3-10)8-13-15(20)12(18)7-11(9-17)22-13/h7,10,17,20H,2-6,8-9H2,1H3
InChIKeyILHILIMMVKIQMI-UHFFFAOYSA-N
XLogP0.61
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate (CID 52905457) is methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is ILHILIMMVKIQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-21-14(19)6-10-2-4-16(5-3-10)8-13-15(20)12(18)7-11(9-17)22-13/h7,10,17,20H,2-6,8-9H2,1H3.
What are the key properties of methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate?
methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 311.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 52905457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).