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

C17H20N2O9 — CID 90373293

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCC(OC(=O)CCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H20N2O9/c1-2-4-16(27-17(25)28-19-13(22)8-9-14(19)23)26-15(24)5-3-10-18-11(20)6-7-12(18)21/h6-7,16H,2-5,8-10H2,1H3
InChIKeyVHYFXUIGYJESPK-UHFFFAOYSA-N
MW396.35 g/mol
LogP0.58
Rot. Bonds9

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

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 90373293) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID90373293
Molecular FormulaC17H20N2O9
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCC(OC(=O)CCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H20N2O9/c1-2-4-16(27-17(25)28-19-13(22)8-9-14(19)23)26-15(24)5-3-10-18-11(20)6-7-12(18)21/h6-7,16H,2-5,8-10H2,1H3
InChIKeyVHYFXUIGYJESPK-UHFFFAOYSA-N
XLogP0.58
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90373307
[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 90373545
(2,5-dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 22159166
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
CID 87411738
tributyl-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]phosphanium
CID 102579235
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
(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) 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
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphinic acid
CID 118342136

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 90373293) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CCCC(OC(=O)CCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is VHYFXUIGYJESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-2-4-16(27-17(25)28-19-13(22)8-9-14(19)23)26-15(24)5-3-10-18-11(20)6-7-12(18)21/h6-7,16H,2-5,8-10H2,1H3.
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 396.35 g/mol, XLogP of 0.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 90373293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).