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

C21H23N4O5+ — CID 7317290

IUPAC(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1CC[NH+]([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C21H22N4O5/c1-30-19-5-3-2-4-17(19)22-10-12-23(13-11-22)18-14-20(26)24(21(18)27)15-6-8-16(9-7-15)25(28)29/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1
InChIKeyJBVVRBGZTCQRGM-GOSISDBHSA-O
MW411.44 g/mol
LogP0.64
Rot. Bonds5

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

(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 7317290) has the molecular formula C21H23N4O5+ and a molecular weight of 411.44 g/mol. Its IUPAC name is (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID7317290
Molecular FormulaC21H23N4O5+
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1CC[NH+]([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C21H22N4O5/c1-30-19-5-3-2-4-17(19)22-10-12-23(13-11-22)18-14-20(26)24(21(18)27)15-6-8-16(9-7-15)25(28)29/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1
InChIKeyJBVVRBGZTCQRGM-GOSISDBHSA-O
XLogP0.64
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 7840357
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7509355
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 4753159
tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456146

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 7317290) is (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is COc1ccccc1N1CC[NH+]([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1.
What is the InChIKey of (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is JBVVRBGZTCQRGM-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22N4O5/c1-30-19-5-3-2-4-17(19)22-10-12-23(13-11-22)18-14-20(26)24(21(18)27)15-6-8-16(9-7-15)25(28)29/h2-9,18H,10-14H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 411.44 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7317290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).