(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

C23H27N2O4+ — CID 11921554

IUPAC(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCC[C@@H]2CCO)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c26-15-13-17-6-4-5-14-24(17)21-16-22(27)25(23(21)28)18-9-11-20(12-10-18)29-19-7-2-1-3-8-19/h1-3,7-12,17,21,26H,4-6,13-16H2/p+1/t17-,21-/m1/s1
InChIKeyGXSPUGSBLXUWIE-DYESRHJHSA-O
MW395.48 g/mol
LogP1.93
Rot. Bonds6

About (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 11921554) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
PubChem CID11921554
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCC[C@@H]2CCO)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c26-15-13-17-6-4-5-14-24(17)21-16-22(27)25(23(21)28)18-9-11-20(12-10-18)29-19-7-2-1-3-8-19/h1-3,7-12,17,21,26H,4-6,13-16H2/p+1/t17-,21-/m1/s1
InChIKeyGXSPUGSBLXUWIE-DYESRHJHSA-O
XLogP1.93
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.93
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

(3R)-1-(4-chlorophenyl)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11909889
(3R)-1-(4-bromophenyl)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11912738
(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7074122
(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 11901535
(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11861218
(3S)-3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7376153
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidin-1-ium-3-carboxamide
CID 5043904
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (CID 11921554) is (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCCC[C@@H]2CCO)C(=O)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is GXSPUGSBLXUWIE-DYESRHJHSA-O. The full InChI is InChI=1S/C23H26N2O4/c26-15-13-17-6-4-5-14-24(17)21-16-22(27)25(23(21)28)18-9-11-20(12-10-18)29-19-7-2-1-3-8-19/h1-3,7-12,17,21,26H,4-6,13-16H2/p+1/t17-,21-/m1/s1.
What are the key properties of (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 395.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 11921554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).