(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C20H21ClN3O3+ — CID 7465030

IUPAC(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O3/c21-14-1-3-16(4-2-14)24-19(26)13-18(20(24)27)23-11-9-22(10-12-23)15-5-7-17(25)8-6-15/h1-8,18,25H,9-13H2/p+1/t18-/m1/s1
InChIKeyVJVRJUHWOWKTHB-GOSISDBHSA-O
MW386.86 g/mol
LogP1.08
Rot. Bonds3

About (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7465030) has the molecular formula C20H21ClN3O3+ and a molecular weight of 386.86 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7465030
Molecular FormulaC20H21ClN3O3+
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O3/c21-14-1-3-16(4-2-14)24-19(26)13-18(20(24)27)23-11-9-22(10-12-23)15-5-7-17(25)8-6-15/h1-8,18,25H,9-13H2/p+1/t18-/m1/s1
InChIKeyVJVRJUHWOWKTHB-GOSISDBHSA-O
XLogP1.08
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456165
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7465030) is (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is VJVRJUHWOWKTHB-GOSISDBHSA-O. The full InChI is InChI=1S/C20H20ClN3O3/c21-14-1-3-16(4-2-14)24-19(26)13-18(20(24)27)23-11-9-22(10-12-23)15-5-7-17(25)8-6-15/h1-8,18,25H,9-13H2/p+1/t18-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 386.86 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7465030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).