[(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane

C13H19NO8 — CID 145243926

IUPAC[(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane
SMILESCC.CO/C(COC(=O)ON1C(=O)CCC1=O)=C(/C)OC=O
InChIInChI=1S/C11H13NO8.C2H6/c1-7(19-6-13)8(17-2)5-18-11(16)20-12-9(14)3-4-10(12)15;1-2/h6H,3-5H2,1-2H3;1-2H3/b8-7-;
InChIKeyCHRWBSIAKKEILY-CFYXSCKTSA-N
MW317.29 g/mol
LogP1.28
Rot. Bonds6

About [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane

[(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane (PubChem CID 145243926) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane.

Molecular Properties

Compound Name[(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane
PubChem CID145243926
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name[(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane
SMILESCC.CO/C(COC(=O)ON1C(=O)CCC1=O)=C(/C)OC=O
InChIInChI=1S/C11H13NO8.C2H6/c1-7(19-6-13)8(17-2)5-18-11(16)20-12-9(14)3-4-10(12)15;1-2/h6H,3-5H2,1-2H3;1-2H3/b8-7-;
InChIKeyCHRWBSIAKKEILY-CFYXSCKTSA-N
XLogP1.28
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) [2-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] carbonate
CID 159138690
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
CID 90051305
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate
CID 58362051
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
cyclohexylmethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 87384668
(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]ethyl carbonate
CID 88741916
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane?
The IUPAC name of [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane (CID 145243926) is [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane.
What is the SMILES notation for [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane?
The canonical SMILES for [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane is CC.CO/C(COC(=O)ON1C(=O)CCC1=O)=C(/C)OC=O.
What is the InChIKey of [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane?
The InChIKey is CHRWBSIAKKEILY-CFYXSCKTSA-N. The full InChI is InChI=1S/C11H13NO8.C2H6/c1-7(19-6-13)8(17-2)5-18-11(16)20-12-9(14)3-4-10(12)15;1-2/h6H,3-5H2,1-2H3;1-2H3/b8-7-;.
What are the key properties of [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane?
[(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane has a molecular weight of 317.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-3-methoxybut-2-en-2-yl] formate;ethane is sourced from PubChem (CID 145243926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).