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

C21H23ClN3O3+ — CID 7840357

IUPAC(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C21H22ClN3O3/c1-28-19-9-5-4-8-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-7-3-2-6-15(16)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1
InChIKeySPXKYQFTMWOQKM-GOSISDBHSA-O
MW400.89 g/mol
LogP1.39
Rot. Bonds4

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

(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7840357) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7840357
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Name(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C21H22ClN3O3/c1-28-19-9-5-4-8-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-7-3-2-6-15(16)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1
InChIKeySPXKYQFTMWOQKM-GOSISDBHSA-O
XLogP1.39
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456146
3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 4753159
(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7509355
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7317290
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
1-(2-methoxyphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220404
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione (CID 7840357) is (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(c3ccccc3Cl)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is SPXKYQFTMWOQKM-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22ClN3O3/c1-28-19-9-5-4-8-17(19)25-20(26)14-18(21(25)27)24-12-10-23(11-13-24)16-7-3-2-6-15(16)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 400.89 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7840357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).