[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C20H18N2O9 — CID 90373307

IUPAC[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C20H18N2O9/c23-14-8-9-15(24)21(14)12-4-7-18(27)29-19(13-5-2-1-3-6-13)30-20(28)31-22-16(25)10-11-17(22)26/h1-3,5-6,8-9,19H,4,7,10-12H2
InChIKeyQVDUJEYYXARPKF-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.15
Rot. Bonds8

About [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 90373307) has the molecular formula C20H18N2O9 and a molecular weight of 430.37 g/mol. Its IUPAC name is [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID90373307
Molecular FormulaC20H18N2O9
Molecular Weight430.37 g/mol
Exact Mass430.10
IUPAC Name[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C20H18N2O9/c23-14-8-9-15(24)21(14)12-4-7-18(27)29-19(13-5-2-1-3-6-13)30-20(28)31-22-16(25)10-11-17(22)26/h1-3,5-6,8-9,19H,4,7,10-12H2
InChIKeyQVDUJEYYXARPKF-UHFFFAOYSA-N
XLogP1.15
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 90373307) is [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is O=C(CCCN1C(=O)C=CC1=O)OC(OC(=O)ON1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is QVDUJEYYXARPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O9/c23-14-8-9-15(24)21(14)12-4-7-18(27)29-19(13-5-2-1-3-6-13)30-20(28)31-22-16(25)10-11-17(22)26/h1-3,5-6,8-9,19H,4,7,10-12H2.
What are the key properties of [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 430.37 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 90373307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).