(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate

C20H23N3O9 — CID 155421512

IUPAC(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate
SMILESO=C(NCCN1C(=O)C=CC1=O)O[C@H]1/C=C\CC[C@@](O)(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C20H23N3O9/c24-14-4-5-15(25)22(14)12-11-21-19(29)31-13-3-1-2-9-20(30,10-8-13)18(28)32-23-16(26)6-7-17(23)27/h1,3-5,13,30H,2,6-12H2,(H,21,29)/b3-1-/t13-,20-/m0/s1
InChIKeyZNYWWHVJFZUEHR-KMOIONAUSA-N
MW449.42 g/mol
LogP-0.53
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate (PubChem CID 155421512) has the molecular formula C20H23N3O9 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate
PubChem CID155421512
Molecular FormulaC20H23N3O9
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate
SMILESO=C(NCCN1C(=O)C=CC1=O)O[C@H]1/C=C\CC[C@@](O)(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C20H23N3O9/c24-14-4-5-15(25)22(14)12-11-21-19(29)31-13-3-1-2-9-20(30,10-8-13)18(28)32-23-16(26)6-7-17(23)27/h1,3-5,13,30H,2,6-12H2,(H,21,29)/b3-1-/t13-,20-/m0/s1
InChIKeyZNYWWHVJFZUEHR-KMOIONAUSA-N
XLogP-0.53
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate (CID 155421512) is (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate is O=C(NCCN1C(=O)C=CC1=O)O[C@H]1/C=C\CC[C@@](O)(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate?
The InChIKey is ZNYWWHVJFZUEHR-KMOIONAUSA-N. The full InChI is InChI=1S/C20H23N3O9/c24-14-4-5-15(25)22(14)12-11-21-19(29)31-13-3-1-2-9-20(30,10-8-13)18(28)32-23-16(26)6-7-17(23)27/h1,3-5,13,30H,2,6-12H2,(H,21,29)/b3-1-/t13-,20-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate has a molecular weight of 449.42 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 155421512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).