ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate

C23H25N3O4 — CID 2877201

IUPACethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-2-30-23(29)17-8-10-19(11-9-17)26-21(27)16-20(22(26)28)25-14-12-24(13-15-25)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3
InChIKeyVJRWRRDFHAXXMX-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.32
Rot. Bonds5

About ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate

ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate (PubChem CID 2877201) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
PubChem CID2877201
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-2-30-23(29)17-8-10-19(11-9-17)26-21(27)16-20(22(26)28)25-14-12-24(13-15-25)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3
InChIKeyVJRWRRDFHAXXMX-UHFFFAOYSA-N
XLogP2.32
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284744
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98054812
(3R)-3-[4-(4-benzoylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 41242699
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate (CID 2877201) is ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate?
The InChIKey is VJRWRRDFHAXXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-30-23(29)17-8-10-19(11-9-17)26-21(27)16-20(22(26)28)25-14-12-24(13-15-25)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3.
What are the key properties of ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate?
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2877201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).