1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione

C20H27NO3 — CID 139259755

IUPAC1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione
SMILESCCCCC(=O)C(CCC)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-3-5-12-18(22)16(9-4-2)17-13-19(23)21(20(17)24)14-15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3
InChIKeyHLQVFKDESYHBCI-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.74
Rot. Bonds9

About 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione

1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione (PubChem CID 139259755) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione
PubChem CID139259755
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione
SMILESCCCCC(=O)C(CCC)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-3-5-12-18(22)16(9-4-2)17-13-19(23)21(20(17)24)14-15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3
InChIKeyHLQVFKDESYHBCI-UHFFFAOYSA-N
XLogP3.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-benzyl-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
CID 139260110
N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide
CID 2006792
1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194
(3R)-1-benzyl-3-(dipropylamino)pyrrolidine-2,5-dione
CID 945717
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-ethyldecanal
CID 139259704
ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate
CID 139259633
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanamide
CID 16926840
N,N'-bis[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]oxamide
CID 11191037
(3R)-3-(4-benzylpiperazin-1-yl)-1-butylpyrrolidine-2,5-dione
CID 30635283

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione (CID 139259755) is 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione is CCCCC(=O)C(CCC)C1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione?
The InChIKey is HLQVFKDESYHBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-5-12-18(22)16(9-4-2)17-13-19(23)21(20(17)24)14-15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3.
What are the key properties of 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione?
1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione has a molecular weight of 329.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 139259755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).