1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C17H20N2O9 — CID 78323018

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H20N2O9/c1-11(27-17(25)28-19-14(22)8-9-15(19)23)26-16(24)5-3-2-4-10-18-12(20)6-7-13(18)21/h6-7,11H,2-5,8-10H2,1H3
InChIKeyCMCFIRMBDNKRAD-UHFFFAOYSA-N
MW396.35 g/mol
LogP0.58
Rot. Bonds9

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 78323018) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID78323018
Molecular FormulaC17H20N2O9
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H20N2O9/c1-11(27-17(25)28-19-14(22)8-9-15(19)23)26-16(24)5-3-2-4-10-18-12(20)6-7-13(18)21/h6-7,11H,2-5,8-10H2,1H3
InChIKeyCMCFIRMBDNKRAD-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 78323018) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is CMCFIRMBDNKRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-11(27-17(25)28-19-14(22)8-9-15(19)23)26-16(24)5-3-2-4-10-18-12(20)6-7-13(18)21/h6-7,11H,2-5,8-10H2,1H3.
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate 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)oxycarbonyloxyethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 78323018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).