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

C18H25FN3O2+ — CID 7456407

IUPAC(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCC(C)CN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C18H24FN3O2/c1-13(2)12-22-17(23)11-16(18(22)24)21-9-7-20(8-10-21)15-5-3-14(19)4-6-15/h3-6,13,16H,7-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyLTCRYLPTXHAORO-MRXNPFEDSA-O
MW334.42 g/mol
LogP0.31
Rot. Bonds4

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

(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione (PubChem CID 7456407) has the molecular formula C18H25FN3O2+ and a molecular weight of 334.42 g/mol. Its IUPAC name is (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
PubChem CID7456407
Molecular FormulaC18H25FN3O2+
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
SMILESCC(C)CN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C18H24FN3O2/c1-13(2)12-22-17(23)11-16(18(22)24)21-9-7-20(8-10-21)15-5-3-14(19)4-6-15/h3-6,13,16H,7-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyLTCRYLPTXHAORO-MRXNPFEDSA-O
XLogP0.31
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.31
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-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 6978644
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3S)-1-ethyl-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6956177
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7357558
(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2125385
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione (CID 7456407) is (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione is CC(C)CN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione?
The InChIKey is LTCRYLPTXHAORO-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H24FN3O2/c1-13(2)12-22-17(23)11-16(18(22)24)21-9-7-20(8-10-21)15-5-3-14(19)4-6-15/h3-6,13,16H,7-12H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione has a molecular weight of 334.42 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7456407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).