(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione

C16H21N2O2+ — CID 7074122

IUPAC(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESC[C@H]1CCCC[NH+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H20N2O2/c1-12-7-5-6-10-17(12)14-11-15(19)18(16(14)20)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/p+1/t12-,14+/m0/s1
InChIKeyXOJZOOPMSCPKHK-GXTWGEPZSA-O
MW273.36 g/mol
LogP0.78
Rot. Bonds2

About (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione

(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 7074122) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID7074122
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESC[C@H]1CCCC[NH+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H20N2O2/c1-12-7-5-6-10-17(12)14-11-15(19)18(16(14)20)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/p+1/t12-,14+/m0/s1
InChIKeyXOJZOOPMSCPKHK-GXTWGEPZSA-O
XLogP0.78
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 ≤ 50.78
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

(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11861218
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 11921554
(3S)-3-amino-1-phenylpyrrolidine-2,5-dione;(2S)-1,2-dimethylcyclohexane
CID 143987049
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(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
(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
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidin-1-ium-3-carboxamide
CID 5043904
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 7074122) is (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is C[C@H]1CCCC[NH+]1[C@@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is XOJZOOPMSCPKHK-GXTWGEPZSA-O. The full InChI is InChI=1S/C16H20N2O2/c1-12-7-5-6-10-17(12)14-11-15(19)18(16(14)20)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3/p+1/t12-,14+/m0/s1.
What are the key properties of (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
(3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 273.36 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 7074122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).