(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C17H23N2O3+ — CID 6920576

IUPAC(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-7-9-18(10-8-12)15-11-16(20)19(17(15)21)13-3-5-14(22-2)6-4-13/h3-6,12,15H,7-11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyWUFYPVNMKFIBPM-OAHLLOKOSA-O
MW303.38 g/mol
LogP0.64
Rot. Bonds3

About (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 6920576) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID6920576
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-7-9-18(10-8-12)15-11-16(20)19(17(15)21)13-3-5-14(22-2)6-4-13/h3-6,12,15H,7-11H2,1-2H3/p+1/t15-/m1/s1
InChIKeyWUFYPVNMKFIBPM-OAHLLOKOSA-O
XLogP0.64
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(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
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7288945
(3R)-1-(3,5-dichlorophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920958
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7323407

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 6920576) is (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is WUFYPVNMKFIBPM-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H22N2O3/c1-12-7-9-18(10-8-12)15-11-16(20)19(17(15)21)13-3-5-14(22-2)6-4-13/h3-6,12,15H,7-11H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 303.38 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6920576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).