[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate

C22H23N3O4 — CID 1239119

IUPAC[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-16(26)29-19-9-7-18(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3/t20-/m0/s1
InChIKeyZSUAGJQOXSSMDX-FQEVSTJZSA-N
MW393.44 g/mol
LogP2.07
Rot. Bonds4

About [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate

[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate (PubChem CID 1239119) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
PubChem CID1239119
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-16(26)29-19-9-7-18(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3/t20-/m0/s1
InChIKeyZSUAGJQOXSSMDX-FQEVSTJZSA-N
XLogP2.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
[4-[(3R)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 1376662
(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
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860927
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3S)-1-(4-methoxyphenyl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 27914324

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate (CID 1239119) is [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate?
The InChIKey is ZSUAGJQOXSSMDX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-16(26)29-19-9-7-18(8-10-19)25-21(27)15-20(22(25)28)24-13-11-23(12-14-24)17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3/t20-/m0/s1.
What are the key properties of [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate?
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate has a molecular weight of 393.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 1239119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).