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

C17H22FN2O2+ — CID 7357558

IUPAC(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C17H21FN2O2/c1-2-20-16(21)11-15(17(20)22)19-9-7-13(8-10-19)12-3-5-14(18)6-4-12/h3-6,13,15H,2,7-11H2,1H3/p+1/t15-/m1/s1
InChIKeyCCANMQPYIPZYTG-OAHLLOKOSA-O
MW305.37 g/mol
LogP0.74
Rot. Bonds3

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

(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7357558) has the molecular formula C17H22FN2O2+ and a molecular weight of 305.37 g/mol. Its IUPAC name is (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7357558
Molecular FormulaC17H22FN2O2+
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C17H21FN2O2/c1-2-20-16(21)11-15(17(20)22)19-9-7-13(8-10-19)12-3-5-14(18)6-4-12/h3-6,13,15H,2,7-11H2,1H3/p+1/t15-/m1/s1
InChIKeyCCANMQPYIPZYTG-OAHLLOKOSA-O
XLogP0.74
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327263
1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6945864
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326041
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3S)-1-ethyl-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6956177
(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978418
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7357558) is (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@@H]([NH+]2CCC(c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is CCANMQPYIPZYTG-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H21FN2O2/c1-2-20-16(21)11-15(17(20)22)19-9-7-13(8-10-19)12-3-5-14(18)6-4-12/h3-6,13,15H,2,7-11H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 305.37 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7357558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).