1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate

C12H12N2O8 — CID 126608619

IUPAC1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
SMILESCC1CC(=O)N(OC(=O)CC(=O)ON2C(=O)CCC2=O)C1=O
InChIInChI=1S/C12H12N2O8/c1-6-4-9(17)14(12(6)20)22-11(19)5-10(18)21-13-7(15)2-3-8(13)16/h6H,2-5H2,1H3
InChIKeyFLCWCCISZOYZMH-UHFFFAOYSA-N
MW312.23 g/mol
LogP-1.16
Rot. Bonds4

About 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate

1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate (PubChem CID 126608619) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate.

Molecular Properties

Compound Name1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
PubChem CID126608619
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
SMILESCC1CC(=O)N(OC(=O)CC(=O)ON2C(=O)CCC2=O)C1=O
InChIInChI=1S/C12H12N2O8/c1-6-4-9(17)14(12(6)20)22-11(19)5-10(18)21-13-7(15)2-3-8(13)16/h6H,2-5H2,1H3
InChIKeyFLCWCCISZOYZMH-UHFFFAOYSA-N
XLogP-1.16
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
CID 158181411
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;4-(2,5-dioxopyrrol-1-yl)-N-methylbutanamide;methanamine;N-methyl-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 158310714
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
(2,5-dioxopyrrolidin-1-yl) 2-formamidoacetate
CID 59502327
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(3-deuterio-2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoate;methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoate
CID 160510388
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288
(3-methyl-2,5-dioxopyrrolidin-1-yl) 2-[2-(4,4-dimethylpentan-2-yloxy)ethoxy]acetate
CID 160735938

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate?
The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate (CID 126608619) is 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate.
What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate?
The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate is CC1CC(=O)N(OC(=O)CC(=O)ON2C(=O)CCC2=O)C1=O.
What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate?
The InChIKey is FLCWCCISZOYZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8/c1-6-4-9(17)14(12(6)20)22-11(19)5-10(18)21-13-7(15)2-3-8(13)16/h6H,2-5H2,1H3.
What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate?
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate has a molecular weight of 312.23 g/mol, XLogP of -1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate is sourced from PubChem (CID 126608619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).