(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C16H22N3O2+ — CID 7327263

IUPAC(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(c3ccncc3)CC2)C1=O
InChIInChI=1S/C16H21N3O2/c1-2-19-15(20)11-14(16(19)21)18-9-5-13(6-10-18)12-3-7-17-8-4-12/h3-4,7-8,13-14H,2,5-6,9-11H2,1H3/p+1/t14-/m1/s1
InChIKeyATCFRWLXYNXCBB-CQSZACIVSA-O
MW288.37 g/mol
LogP-0.01
Rot. Bonds3

About (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7327263) has the molecular formula C16H22N3O2+ and a molecular weight of 288.37 g/mol. Its IUPAC name is (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7327263
Molecular FormulaC16H22N3O2+
Molecular Weight288.37 g/mol
Exact Mass288.17
IUPAC Name(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(c3ccncc3)CC2)C1=O
InChIInChI=1S/C16H21N3O2/c1-2-19-15(20)11-14(16(19)21)18-9-5-13(6-10-18)12-3-7-17-8-4-12/h3-4,7-8,13-14H,2,5-6,9-11H2,1H3/p+1/t14-/m1/s1
InChIKeyATCFRWLXYNXCBB-CQSZACIVSA-O
XLogP-0.01
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.01
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)-1-ethyl-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358163
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6945864
(3S)-1-ethyl-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6956177
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327280
(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978418
(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326041
(3R)-1-ethyl-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358164
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
1-benzyl-3-(4-pyridin-4-ylpiperidin-1-yl)pyrrolidine-2,5-dione;hydrochloride
CID 163326765
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7327263) is (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is CCN1C(=O)C[C@@H]([NH+]2CCC(c3ccncc3)CC2)C1=O.
What is the InChIKey of (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is ATCFRWLXYNXCBB-CQSZACIVSA-O. The full InChI is InChI=1S/C16H21N3O2/c1-2-19-15(20)11-14(16(19)21)18-9-5-13(6-10-18)12-3-7-17-8-4-12/h3-4,7-8,13-14H,2,5-6,9-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7327263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).