(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione

C15H19N2O3+ — CID 2689041

IUPAC(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)C[C@H]([NH+]2CCOCC2)C1=O
InChIInChI=1S/C15H18N2O3/c1-11-4-2-3-5-12(11)17-14(18)10-13(15(17)19)16-6-8-20-9-7-16/h2-5,13H,6-10H2,1H3/p+1/t13-/m0/s1
InChIKeyQFZBVGPSNQWSEF-ZDUSSCGKSA-O
MW275.33 g/mol
LogP-0.46
Rot. Bonds2

About (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione

(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione (PubChem CID 2689041) has the molecular formula C15H19N2O3+ and a molecular weight of 275.33 g/mol. Its IUPAC name is (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
PubChem CID2689041
Molecular FormulaC15H19N2O3+
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)C[C@H]([NH+]2CCOCC2)C1=O
InChIInChI=1S/C15H18N2O3/c1-11-4-2-3-5-12(11)17-14(18)10-13(15(17)19)16-6-8-20-9-7-16/h2-5,13H,6-10H2,1H3/p+1/t13-/m0/s1
InChIKeyQFZBVGPSNQWSEF-ZDUSSCGKSA-O
XLogP-0.46
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.46
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-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
(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-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499051
(3S)-3-morpholin-4-ium-4-yl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7377876
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 7455960
(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 7410272
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 6971882
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione (CID 2689041) is (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione is Cc1ccccc1N1C(=O)C[C@H]([NH+]2CCOCC2)C1=O.
What is the InChIKey of (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The InChIKey is QFZBVGPSNQWSEF-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H18N2O3/c1-11-4-2-3-5-12(11)17-14(18)10-13(15(17)19)16-6-8-20-9-7-16/h2-5,13H,6-10H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione has a molecular weight of 275.33 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 2689041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).