6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid

C17H19NO6 — CID 121350325

IUPAC6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H19NO6/c19-14-11-13(10-12-6-2-1-3-7-12)17(23)18(14)24-16(22)9-5-4-8-15(20)21/h1-3,6-7,13H,4-5,8-11H2,(H,20,21)
InChIKeyZSHRYQIUIQFOGH-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.71
Rot. Bonds8

About 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid

6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid (PubChem CID 121350325) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid
PubChem CID121350325
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C17H19NO6/c19-14-11-13(10-12-6-2-1-3-7-12)17(23)18(14)24-16(22)9-5-4-8-15(20)21/h1-3,6-7,13H,4-5,8-11H2,(H,20,21)
InChIKeyZSHRYQIUIQFOGH-UHFFFAOYSA-N
XLogP1.71
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
CID 87573492
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
[3-(9H-fluoren-1-ylmethyl)-2,5-dioxopyrrolidin-1-yl] hydrogen carbonate
CID 86587342
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537
7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid
CID 90896057
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 101196510

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid?
The IUPAC name of 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid (CID 121350325) is 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid?
The canonical SMILES for 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid is O=C(O)CCCCC(=O)ON1C(=O)CC(Cc2ccccc2)C1=O.
What is the InChIKey of 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid?
The InChIKey is ZSHRYQIUIQFOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c19-14-11-13(10-12-6-2-1-3-7-12)17(23)18(14)24-16(22)9-5-4-8-15(20)21/h1-3,6-7,13H,4-5,8-11H2,(H,20,21).
What are the key properties of 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid?
6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoic acid is sourced from PubChem (CID 121350325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).