[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium

C20H21N2O4+ — CID 6959898

IUPAC[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-26-20(25)15-7-9-16(10-8-15)22-18(23)13-17(19(22)24)21-12-11-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3/p+1/t17-/m1/s1
InChIKeyKRHRUQKSEXGIHM-QGZVFWFLSA-O
MW353.40 g/mol
LogP0.91
Rot. Bonds6

About [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium

[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium (PubChem CID 6959898) has the molecular formula C20H21N2O4+ and a molecular weight of 353.40 g/mol. Its IUPAC name is [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
PubChem CID6959898
Molecular FormulaC20H21N2O4+
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-26-20(25)15-7-9-16(10-8-15)22-18(23)13-17(19(22)24)21-12-11-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3/p+1/t17-/m1/s1
InChIKeyKRHRUQKSEXGIHM-QGZVFWFLSA-O
XLogP0.91
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7029981
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6982368

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
The IUPAC name of [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium (CID 6959898) is [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium.
What is the SMILES notation for [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
The canonical SMILES for [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium is COC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccccc3)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
The InChIKey is KRHRUQKSEXGIHM-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H20N2O4/c1-26-20(25)15-7-9-16(10-8-15)22-18(23)13-17(19(22)24)21-12-11-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3/p+1/t17-/m1/s1.
What are the key properties of [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium has a molecular weight of 353.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium is sourced from PubChem (CID 6959898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).