(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione

C16H21N2O3+ — CID 7455960

IUPAC(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESCc1ccc(CN2C(=O)C[C@@H]([NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C16H20N2O3/c1-12-2-4-13(5-3-12)11-18-15(19)10-14(16(18)20)17-6-8-21-9-7-17/h2-5,14H,6-11H2,1H3/p+1/t14-/m1/s1
InChIKeyQXLMIQHNNNGYBE-CQSZACIVSA-O
MW289.36 g/mol
LogP-0.46
Rot. Bonds3

About (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione

(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione (PubChem CID 7455960) has the molecular formula C16H21N2O3+ and a molecular weight of 289.36 g/mol. Its IUPAC name is (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
PubChem CID7455960
Molecular FormulaC16H21N2O3+
Molecular Weight289.36 g/mol
Exact Mass289.15
IUPAC Name(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESCc1ccc(CN2C(=O)C[C@@H]([NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C16H20N2O3/c1-12-2-4-13(5-3-12)11-18-15(19)10-14(16(18)20)17-6-8-21-9-7-17/h2-5,14H,6-11H2,1H3/p+1/t14-/m1/s1
InChIKeyQXLMIQHNNNGYBE-CQSZACIVSA-O
XLogP-0.46
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
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

(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
1-[(4-methylphenyl)methyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 6458645
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2107816
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 6978644
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 2689041
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7332528
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione (CID 7455960) is (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione is Cc1ccc(CN2C(=O)C[C@@H]([NH+]3CCOCC3)C2=O)cc1.
What is the InChIKey of (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The InChIKey is QXLMIQHNNNGYBE-CQSZACIVSA-O. The full InChI is InChI=1S/C16H20N2O3/c1-12-2-4-13(5-3-12)11-18-15(19)10-14(16(18)20)17-6-8-21-9-7-17/h2-5,14H,6-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione?
(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione has a molecular weight of 289.36 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 7455960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).