benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C19H19N2O4+ — CID 6925114

IUPACbenzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3/p+1/t16-/m0/s1
InChIKeyJIIVITPPXZJAHL-INIZCTEOSA-O
MW339.37 g/mol
LogP0.87
Rot. Bonds5

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

benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 6925114) has the molecular formula C19H19N2O4+ and a molecular weight of 339.37 g/mol. Its IUPAC name is benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Namebenzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID6925114
Molecular FormulaC19H19N2O4+
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Namebenzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3/p+1/t16-/m0/s1
InChIKeyJIIVITPPXZJAHL-INIZCTEOSA-O
XLogP0.87
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-(pyridin-4-ylmethyl)azanium
CID 3302744
methyl 4-[(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6982368
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4168854
(3-chlorophenyl)methyl-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4746469
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 6925114) is benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is COC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is JIIVITPPXZJAHL-INIZCTEOSA-O. The full InChI is InChI=1S/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3/p+1/t16-/m0/s1.
What are the key properties of benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 339.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 6925114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).