(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate

C11H15NO5 — CID 158181411

IUPAC(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
SMILESCCCC(=O)CC(=O)ON1C(=O)CC(C)C1=O
InChIInChI=1S/C11H15NO5/c1-3-4-8(13)6-10(15)17-12-9(14)5-7(2)11(12)16/h7H,3-6H2,1-2H3
InChIKeyFYQHQIHOWORPEI-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.60
Rot. Bonds5

About (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate

(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate (PubChem CID 158181411) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate.

Molecular Properties

Compound Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
PubChem CID158181411
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
SMILESCCCC(=O)CC(=O)ON1C(=O)CC(C)C1=O
InChIInChI=1S/C11H15NO5/c1-3-4-8(13)6-10(15)17-12-9(14)5-7(2)11(12)16/h7H,3-6H2,1-2H3
InChIKeyFYQHQIHOWORPEI-UHFFFAOYSA-N
XLogP0.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
CID 126608619
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437
(2,5-dioxopyrrolidin-1-yl) 3-oxohexadecanoate
CID 112758569
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
(3-methyl-2,5-dioxopyrrolidin-1-yl) 2-[2-(4,4-dimethylpentan-2-yloxy)ethoxy]acetate
CID 160735938
[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate
CID 172831841
1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 170129960
(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate
CID 157216422
(3-deuterio-2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoate;methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoate
CID 160510388
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
1-acetyl-3-methylpyrrolidine-2,5-dione;ethane
CID 143333871

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate?
The IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate (CID 158181411) is (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate.
What is the SMILES notation for (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate?
The canonical SMILES for (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate is CCCC(=O)CC(=O)ON1C(=O)CC(C)C1=O.
What is the InChIKey of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate?
The InChIKey is FYQHQIHOWORPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-3-4-8(13)6-10(15)17-12-9(14)5-7(2)11(12)16/h7H,3-6H2,1-2H3.
What are the key properties of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate?
(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate has a molecular weight of 241.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate is sourced from PubChem (CID 158181411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).