methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate

C13H23NO5 — CID 69020937

IUPACmethyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate
SMILESCOC(=O)COCCCCN1C(=O)CCCC1CO
InChIInChI=1S/C13H23NO5/c1-18-13(17)10-19-8-3-2-7-14-11(9-15)5-4-6-12(14)16/h11,15H,2-10H2,1H3
InChIKeyMNVYVIMVAZRCTJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.33
Rot. Bonds8

About methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate

methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate (PubChem CID 69020937) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate
PubChem CID69020937
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namemethyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate
SMILESCOC(=O)COCCCCN1C(=O)CCCC1CO
InChIInChI=1S/C13H23NO5/c1-18-13(17)10-19-8-3-2-7-14-11(9-15)5-4-6-12(14)16/h11,15H,2-10H2,1H3
InChIKeyMNVYVIMVAZRCTJ-UHFFFAOYSA-N
XLogP0.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate (CID 69020937) is methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate is COC(=O)COCCCCN1C(=O)CCCC1CO.
What is the InChIKey of methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate?
The InChIKey is MNVYVIMVAZRCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-18-13(17)10-19-8-3-2-7-14-11(9-15)5-4-6-12(14)16/h11,15H,2-10H2,1H3.
What are the key properties of methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate?
methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate has a molecular weight of 273.33 g/mol, XLogP of 0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]butoxy]acetate is sourced from PubChem (CID 69020937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).