(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione

C17H21N2O4+ — CID 7126872

IUPAC(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4/c20-16-10-13(18-7-3-1-2-4-8-18)17(21)19(16)12-5-6-14-15(9-12)23-11-22-14/h5-6,9,13H,1-4,7-8,10-11H2/p+1/t13-/m1/s1
InChIKeyZZLVWVGNQGLPLU-CYBMUJFWSA-O
MW317.37 g/mol
LogP0.51
Rot. Bonds2

About (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione

(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione (PubChem CID 7126872) has the molecular formula C17H21N2O4+ and a molecular weight of 317.37 g/mol. Its IUPAC name is (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
PubChem CID7126872
Molecular FormulaC17H21N2O4+
Molecular Weight317.37 g/mol
Exact Mass317.15
IUPAC Name(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4/c20-16-10-13(18-7-3-1-2-4-8-18)17(21)19(16)12-5-6-14-15(9-12)23-11-22-14/h5-6,9,13H,1-4,7-8,10-11H2/p+1/t13-/m1/s1
InChIKeyZZLVWVGNQGLPLU-CYBMUJFWSA-O
XLogP0.51
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.51
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

1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 7107910
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 6779495
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6959849
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione (CID 7126872) is (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione?
The InChIKey is ZZLVWVGNQGLPLU-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H20N2O4/c20-16-10-13(18-7-3-1-2-4-8-18)17(21)19(16)12-5-6-14-15(9-12)23-11-22-14/h5-6,9,13H,1-4,7-8,10-11H2/p+1/t13-/m1/s1.
What are the key properties of (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione?
(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione has a molecular weight of 317.37 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7126872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).