[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium

C19H17N2O6+ — CID 2243481

IUPAC[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium
SMILESO=C1C[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6/c22-18-7-13(20-8-11-1-3-14-16(5-11)26-9-24-14)19(23)21(18)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,20H,7-10H2/p+1/t13-/m1/s1
InChIKeyHLWIOUDNWQLNRK-CYBMUJFWSA-O
MW369.35 g/mol
LogP0.54
Rot. Bonds4

About [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium

[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium (PubChem CID 2243481) has the molecular formula C19H17N2O6+ and a molecular weight of 369.35 g/mol. Its IUPAC name is [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium.

Molecular Properties

Compound Name[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium
PubChem CID2243481
Molecular FormulaC19H17N2O6+
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium
SMILESO=C1C[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6/c22-18-7-13(20-8-11-1-3-14-16(5-11)26-9-24-14)19(23)21(18)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,20H,7-10H2/p+1/t13-/m1/s1
InChIKeyHLWIOUDNWQLNRK-CYBMUJFWSA-O
XLogP0.54
TPSA90.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 2242855
(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
(3-chlorophenyl)methyl-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4746469
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279556
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 1118659
[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
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium?
The IUPAC name of [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium (CID 2243481) is [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium.
What is the SMILES notation for [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium?
The canonical SMILES for [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium is O=C1C[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium?
The InChIKey is HLWIOUDNWQLNRK-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H16N2O6/c22-18-7-13(20-8-11-1-3-14-16(5-11)26-9-24-14)19(23)21(18)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,20H,7-10H2/p+1/t13-/m1/s1.
What are the key properties of [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium?
[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium has a molecular weight of 369.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium is sourced from PubChem (CID 2243481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).