(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H15NO4 — CID 69437846

IUPAC(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1C(=O)CC([C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2C3)C1=O
InChIInChI=1S/C13H15NO4/c1-14-9(15)5-8(12(14)16)10-6-2-3-7(4-6)11(10)13(17)18/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)/t6-,7-,8?,10-,11+/m1/s1
InChIKeyUSXJEJZCCYZCFA-FHWRKJSSSA-N
MW249.27 g/mol
LogP0.51
Rot. Bonds2

About (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 69437846) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID69437846
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1C(=O)CC([C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2C3)C1=O
InChIInChI=1S/C13H15NO4/c1-14-9(15)5-8(12(14)16)10-6-2-3-7(4-6)11(10)13(17)18/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)/t6-,7-,8?,10-,11+/m1/s1
InChIKeyUSXJEJZCCYZCFA-FHWRKJSSSA-N
XLogP0.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 69437846) is (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN1C(=O)CC([C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2C3)C1=O.
What is the InChIKey of (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is USXJEJZCCYZCFA-FHWRKJSSSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-9(15)5-8(12(14)16)10-6-2-3-7(4-6)11(10)13(17)18/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)/t6-,7-,8?,10-,11+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 69437846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).