[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium

C20H23N2O2+ — CID 6935449

IUPAC[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium
SMILESCc1ccc(N2C(=O)C[C@H]([NH2+]C[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H22N2O2/c1-14-8-10-17(11-9-14)22-19(23)12-18(20(22)24)21-13-15(2)16-6-4-3-5-7-16/h3-11,15,18,21H,12-13H2,1-2H3/p+1/t15-,18+/m1/s1
InChIKeyYWJWWPVGOBPONZ-QAPCUYQASA-O
MW323.42 g/mol
LogP1.99
Rot. Bonds5

About [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium

[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium (PubChem CID 6935449) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium.

Molecular Properties

Compound Name[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium
PubChem CID6935449
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium
SMILESCc1ccc(N2C(=O)C[C@H]([NH2+]C[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H22N2O2/c1-14-8-10-17(11-9-14)22-19(23)12-18(20(22)24)21-13-15(2)16-6-4-3-5-7-16/h3-11,15,18,21H,12-13H2,1-2H3/p+1/t15-,18+/m1/s1
InChIKeyYWJWWPVGOBPONZ-QAPCUYQASA-O
XLogP1.99
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.99
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

[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium
CID 3436791
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4187193
[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 7308135
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
(3S)-1-(4-fluorophenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 671190
2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7117747
3-[1,3-bis(4-methylphenyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 134274767
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium?
The IUPAC name of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium (CID 6935449) is [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium.
What is the SMILES notation for [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium?
The canonical SMILES for [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium is Cc1ccc(N2C(=O)C[C@H]([NH2+]C[C@@H](C)c3ccccc3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium?
The InChIKey is YWJWWPVGOBPONZ-QAPCUYQASA-O. The full InChI is InChI=1S/C20H22N2O2/c1-14-8-10-17(11-9-14)22-19(23)12-18(20(22)24)21-13-15(2)16-6-4-3-5-7-16/h3-11,15,18,21H,12-13H2,1-2H3/p+1/t15-,18+/m1/s1.
What are the key properties of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium?
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium has a molecular weight of 323.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium is sourced from PubChem (CID 6935449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).