2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate

C17H21NO5 — CID 167478794

IUPAC2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate
SMILESCC(C)COC(=O)COc1cccc(C2CCC(=O)NC2=O)c1
InChIInChI=1S/C17H21NO5/c1-11(2)9-23-16(20)10-22-13-5-3-4-12(8-13)14-6-7-15(19)18-17(14)21/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,18,19,21)
InChIKeyPDLSTIVLLHHOJW-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.78
Rot. Bonds6

About 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate

2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate (PubChem CID 167478794) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate
PubChem CID167478794
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate
SMILESCC(C)COC(=O)COc1cccc(C2CCC(=O)NC2=O)c1
InChIInChI=1S/C17H21NO5/c1-11(2)9-23-16(20)10-22-13-5-3-4-12(8-13)14-6-7-15(19)18-17(14)21/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,18,19,21)
InChIKeyPDLSTIVLLHHOJW-UHFFFAOYSA-N
XLogP1.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate?
The IUPAC name of 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate (CID 167478794) is 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate is CC(C)COC(=O)COc1cccc(C2CCC(=O)NC2=O)c1.
What is the InChIKey of 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate?
The InChIKey is PDLSTIVLLHHOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(2)9-23-16(20)10-22-13-5-3-4-12(8-13)14-6-7-15(19)18-17(14)21/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate?
2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate has a molecular weight of 319.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate is sourced from PubChem (CID 167478794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).