(2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate

C17H21NO4 — CID 88869640

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate
SMILESCC(C)CCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H21NO4/c1-12(2)3-4-13-5-7-14(8-6-13)11-17(21)22-18-15(19)9-10-16(18)20/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyHLQBSOVIQHBNJK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.42
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate (PubChem CID 88869640) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate
PubChem CID88869640
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate
SMILESCC(C)CCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H21NO4/c1-12(2)3-4-13-5-7-14(8-6-13)11-17(21)22-18-15(19)9-10-16(18)20/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyHLQBSOVIQHBNJK-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate (CID 88869640) is (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate is CC(C)CCc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate?
The InChIKey is HLQBSOVIQHBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(2)3-4-13-5-7-14(8-6-13)11-17(21)22-18-15(19)9-10-16(18)20/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[4-(3-methylbutyl)phenyl]acetate is sourced from PubChem (CID 88869640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).