(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

C17H23N2O3+ — CID 7448649

IUPAC(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-2-22-14-8-6-13(7-9-14)19-16(20)12-15(17(19)21)18-10-4-3-5-11-18/h6-9,15H,2-5,10-12H2,1H3/p+1/t15-/m1/s1
InChIKeyLKERDBQHXKSKKO-OAHLLOKOSA-O
MW303.38 g/mol
LogP0.79
Rot. Bonds4

About (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (PubChem CID 7448649) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
PubChem CID7448649
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-2-22-14-8-6-13(7-9-14)19-16(20)12-15(17(19)21)18-10-4-3-5-11-18/h6-9,15H,2-5,10-12H2,1H3/p+1/t15-/m1/s1
InChIKeyLKERDBQHXKSKKO-OAHLLOKOSA-O
XLogP0.79
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.79
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

(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7309131
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (CID 7448649) is (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The InChIKey is LKERDBQHXKSKKO-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H22N2O3/c1-2-22-14-8-6-13(7-9-14)19-16(20)12-15(17(19)21)18-10-4-3-5-11-18/h6-9,15H,2-5,10-12H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione has a molecular weight of 303.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 7448649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).