(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione

C16H21N2O2+ — CID 6922087

IUPAC(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
SMILESCC1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C16H20N2O2/c1-12-7-9-17(10-8-12)14-11-15(19)18(16(14)20)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/p+1/t14-/m1/s1
InChIKeyVAMSFMFPYABFIQ-CQSZACIVSA-O
MW273.36 g/mol
LogP0.63
Rot. Bonds2

About (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione

(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione (PubChem CID 6922087) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
PubChem CID6922087
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
SMILESCC1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C16H20N2O2/c1-12-7-9-17(10-8-12)14-11-15(19)18(16(14)20)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/p+1/t14-/m1/s1
InChIKeyVAMSFMFPYABFIQ-CQSZACIVSA-O
XLogP0.63
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.63
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)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3R)-1-(3,5-dichlorophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920958
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7074122
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 4229549

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione (CID 6922087) is (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione is CC1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is VAMSFMFPYABFIQ-CQSZACIVSA-O. The full InChI is InChI=1S/C16H20N2O2/c1-12-7-9-17(10-8-12)14-11-15(19)18(16(14)20)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione?
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 273.36 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 6922087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).