(1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate

C17H21NO4 — CID 15266340

IUPAC(1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H21NO4/c1-2-3-5-10-16(20)22-14-11-15(19)18(17(14)21)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3
InChIKeyBKFWHPYBIQZUNC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.44
Rot. Bonds7

About (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate

(1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate (PubChem CID 15266340) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate.

Molecular Properties

Compound Name(1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate
PubChem CID15266340
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H21NO4/c1-2-3-5-10-16(20)22-14-11-15(19)18(17(14)21)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3
InChIKeyBKFWHPYBIQZUNC-UHFFFAOYSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 25162135
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24816813
3-Benzyl-5-methyl-1,3-oxazolidine-2,4-dione
CID 53355704
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 25163099
(7E)-N-Benzyl-cis-2,3-epoxy-4-oxotridec-7-enamide
CID 49771516
ethyl (3R,4S)-1-benzyl-3-methoxy-2-oxo-8-propanoyl-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786319
[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 1512523
[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 10935626
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732
[(3R,5R)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] acetate
CID 16671876
[3-[(4-Fluorophenyl)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methyl acetate
CID 155927366

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate?
The IUPAC name of (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate (CID 15266340) is (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate.
What is the SMILES notation for (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate?
The canonical SMILES for (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate is CCCCCC(=O)OC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate?
The InChIKey is BKFWHPYBIQZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-5-10-16(20)22-14-11-15(19)18(17(14)21)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3.
What are the key properties of (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate?
(1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate has a molecular weight of 303.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,5-dioxopyrrolidin-3-yl) hexanoate is sourced from PubChem (CID 15266340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).