(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate

C16H21N2O6+ — CID 163447391

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate
SMILESCC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)[N+]1(C)C(=O)C=CC1=O
InChIInChI=1S/C16H21N2O6/c1-10(18(4)13(21)7-8-14(18)22)9-16(2,3)15(23)24-17-11(19)5-6-12(17)20/h7-8,10H,5-6,9H2,1-4H3/q+1
InChIKeyYDDWUUFPZOUNPY-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.47
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate (PubChem CID 163447391) has the molecular formula C16H21N2O6+ and a molecular weight of 337.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate
PubChem CID163447391
Molecular FormulaC16H21N2O6+
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate
SMILESCC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)[N+]1(C)C(=O)C=CC1=O
InChIInChI=1S/C16H21N2O6/c1-10(18(4)13(21)7-8-14(18)22)9-16(2,3)15(23)24-17-11(19)5-6-12(17)20/h7-8,10H,5-6,9H2,1-4H3/q+1
InChIKeyYDDWUUFPZOUNPY-UHFFFAOYSA-N
XLogP0.47
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate (CID 163447391) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate is CC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)[N+]1(C)C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate?
The InChIKey is YDDWUUFPZOUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O6/c1-10(18(4)13(21)7-8-14(18)22)9-16(2,3)15(23)24-17-11(19)5-6-12(17)20/h7-8,10H,5-6,9H2,1-4H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate has a molecular weight of 337.35 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)pentanoate is sourced from PubChem (CID 163447391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).