butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate

C21H28N2O4 — CID 7323119

IUPACbutyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(N2C(=O)C[C@H](N3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-13-27-20(25)14-16-7-9-17(10-8-16)23-19(24)15-18(21(23)26)22-11-5-4-6-12-22/h7-10,18H,2-6,11-15H2,1H3/t18-/m0/s1
InChIKeyOAYJXIFKGLBFQB-SFHVURJKSA-N
MW372.47 g/mol
LogP2.69
Rot. Bonds7

About butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate

butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 7323119) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID7323119
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namebutyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(N2C(=O)C[C@H](N3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-13-27-20(25)14-16-7-9-17(10-8-16)23-19(24)15-18(21(23)26)22-11-5-4-6-12-22/h7-10,18H,2-6,11-15H2,1H3/t18-/m0/s1
InChIKeyOAYJXIFKGLBFQB-SFHVURJKSA-N
XLogP2.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
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

butyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323121
[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium
CID 7323110
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3139879
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
butyl 4-[(3S)-3-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 124821678
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98077941
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
1-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 795385
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate (CID 7323119) is butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate is CCCCOC(=O)Cc1ccc(N2C(=O)C[C@H](N3CCCCC3)C2=O)cc1.
What is the InChIKey of butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is OAYJXIFKGLBFQB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-3-13-27-20(25)14-16-7-9-17(10-8-16)23-19(24)15-18(21(23)26)22-11-5-4-6-12-22/h7-10,18H,2-6,11-15H2,1H3/t18-/m0/s1.
What are the key properties of butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate?
butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 7323119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).