(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate

C14H17NO4 — CID 89180593

IUPAC(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)C1[C@H]2CC/C=C\CC[C@@H]12
InChIInChI=1S/C14H17NO4/c16-11-7-8-12(17)15(11)19-14(18)13-9-5-3-1-2-4-6-10(9)13/h1-2,9-10,13H,3-8H2/b2-1-/t9-,10+,13?
InChIKeyRCAITCSOPLJJFL-PCJQFCQHSA-N
MW263.29 g/mol
LogP1.59
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate

(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate (PubChem CID 89180593) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate
PubChem CID89180593
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)C1[C@H]2CC/C=C\CC[C@@H]12
InChIInChI=1S/C14H17NO4/c16-11-7-8-12(17)15(11)19-14(18)13-9-5-3-1-2-4-6-10(9)13/h1-2,9-10,13H,3-8H2/b2-1-/t9-,10+,13?
InChIKeyRCAITCSOPLJJFL-PCJQFCQHSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate (CID 89180593) is (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate is O=C(ON1C(=O)CCC1=O)C1[C@H]2CC/C=C\CC[C@@H]12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate?
The InChIKey is RCAITCSOPLJJFL-PCJQFCQHSA-N. The full InChI is InChI=1S/C14H17NO4/c16-11-7-8-12(17)15(11)19-14(18)13-9-5-3-1-2-4-6-10(9)13/h1-2,9-10,13H,3-8H2/b2-1-/t9-,10+,13?.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (1S,4E,8R)-bicyclo[6.1.0]non-4-ene-9-carboxylate is sourced from PubChem (CID 89180593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).