(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C15H15ClFN2O3+ — CID 7331357

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C15H14ClFN2O3/c16-11-7-9(1-2-12(11)17)19-14(21)8-13(15(19)22)18-5-3-10(20)4-6-18/h1-2,7,13H,3-6,8H2/p+1/t13-/m0/s1
InChIKeyMVIZUGAGRURBEV-ZDUSSCGKSA-O
MW325.75 g/mol
LogP0.36
Rot. Bonds2

About (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7331357) has the molecular formula C15H15ClFN2O3+ and a molecular weight of 325.75 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7331357
Molecular FormulaC15H15ClFN2O3+
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C15H14ClFN2O3/c16-11-7-9(1-2-12(11)17)19-14(21)8-13(15(19)22)18-5-3-10(20)4-6-18/h1-2,7,13H,3-6,8H2/p+1/t13-/m0/s1
InChIKeyMVIZUGAGRURBEV-ZDUSSCGKSA-O
XLogP0.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 50.36
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-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327280
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
1-(3-chloro-4-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 117062890
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
(3R)-1-(3,5-dichlorophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920958
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7331357) is (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is O=C1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is MVIZUGAGRURBEV-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H14ClFN2O3/c16-11-7-9(1-2-12(11)17)19-14(21)8-13(15(19)22)18-5-3-10(20)4-6-18/h1-2,7,13H,3-6,8H2/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 325.75 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7331357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).