(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate

C12H13N3O6 — CID 174535443

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESNC(CCC(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H13N3O6/c13-7(14-8(16)2-3-9(14)17)1-6-12(20)21-15-10(18)4-5-11(15)19/h2-3,7H,1,4-6,13H2
InChIKeySVXPXUNCZXENHA-UHFFFAOYSA-N
MW295.25 g/mol
LogP-1.42
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate

(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 174535443) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID174535443
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESNC(CCC(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H13N3O6/c13-7(14-8(16)2-3-9(14)17)1-6-12(20)21-15-10(18)4-5-11(15)19/h2-3,7H,1,4-6,13H2
InChIKeySVXPXUNCZXENHA-UHFFFAOYSA-N
XLogP-1.42
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 22159166
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide
CID 155291293
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-hydroxybutanoyl]oxyethyl] butanedioate
CID 59821431
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170899516
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078334
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;1-[2-(2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
CID 159972941

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate (CID 174535443) is (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate is NC(CCC(=O)ON1C(=O)CCC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is SVXPXUNCZXENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c13-7(14-8(16)2-3-9(14)17)1-6-12(20)21-15-10(18)4-5-11(15)19/h2-3,7H,1,4-6,13H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 295.25 g/mol, XLogP of -1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 174535443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).