(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C17H23N2O2+ — CID 7448616

IUPAC(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-12-5-7-14(8-6-12)19-16(20)10-15(17(19)21)18-9-3-4-13(2)11-18/h5-8,13,15H,3-4,9-11H2,1-2H3/p+1/t13-,15-/m0/s1
InChIKeyNXMVCEDSFVCNKZ-ZFWWWQNUSA-O
MW287.38 g/mol
LogP0.94
Rot. Bonds2

About (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7448616) has the molecular formula C17H23N2O2+ and a molecular weight of 287.38 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7448616
Molecular FormulaC17H23N2O2+
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-12-5-7-14(8-6-12)19-16(20)10-15(17(19)21)18-9-3-4-13(2)11-18/h5-8,13,15H,3-4,9-11H2,1-2H3/p+1/t13-,15-/m0/s1
InChIKeyNXMVCEDSFVCNKZ-ZFWWWQNUSA-O
XLogP0.94
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.94
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

ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11861218
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidin-1-ium-3-carboxamide
CID 5043904
ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
CID 7236642
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7448616) is (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is NXMVCEDSFVCNKZ-ZFWWWQNUSA-O. The full InChI is InChI=1S/C17H22N2O2/c1-12-5-7-14(8-6-12)19-16(20)10-15(17(19)21)18-9-3-4-13(2)11-18/h5-8,13,15H,3-4,9-11H2,1-2H3/p+1/t13-,15-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 287.38 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7448616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).