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

C17H23N2O2+ — CID 11861218

IUPAC(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-12-6-8-14(9-7-12)19-16(20)11-15(17(19)21)18-10-4-3-5-13(18)2/h6-9,13,15H,3-5,10-11H2,1-2H3/p+1/t13-,15-/m0/s1
InChIKeyBJXUGKXVPDLLME-ZFWWWQNUSA-O
MW287.38 g/mol
LogP1.08
Rot. Bonds2

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

(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 11861218) has the molecular formula C17H23N2O2+ and a molecular weight of 287.38 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID11861218
Molecular FormulaC17H23N2O2+
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-12-6-8-14(9-7-12)19-16(20)11-15(17(19)21)18-10-4-3-5-13(18)2/h6-9,13,15H,3-5,10-11H2,1-2H3/p+1/t13-,15-/m0/s1
InChIKeyBJXUGKXVPDLLME-ZFWWWQNUSA-O
XLogP1.08
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 ≤ 51.08
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

(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7074122
(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7448616
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
(3R)-3-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 11901535
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
3-cyclopentylsulfonyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 13291999
(3R)-1-(4-bromophenyl)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11912738
(3R)-1-(4-chlorophenyl)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11909889
(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455728
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 11921554

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 11861218) is (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H]([NH+]3CCCC[C@@H]3C)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is BJXUGKXVPDLLME-ZFWWWQNUSA-O. The full InChI is InChI=1S/C17H22N2O2/c1-12-6-8-14(9-7-12)19-16(20)11-15(17(19)21)18-10-4-3-5-13(18)2/h6-9,13,15H,3-5,10-11H2,1-2H3/p+1/t13-,15-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 287.38 g/mol, XLogP of 1.08, 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-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 11861218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).