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

C13H15NO4 — CID 69437847

IUPAC(1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1C(=O)C[C@H]([C@]23C=C[C@@H](C[C@@H]2C(=O)O)C3)C1=O
InChIInChI=1S/C13H15NO4/c1-14-10(15)5-8(11(14)16)13-3-2-7(6-13)4-9(13)12(17)18/h2-3,7-9H,4-6H2,1H3,(H,17,18)/t7-,8-,9+,13+/m0/s1
InChIKeyJIIVNQDATGOGAR-NMSKTSORSA-N
MW249.27 g/mol
LogP0.66
Rot. Bonds2

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

(1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 69437847) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID69437847
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN1C(=O)C[C@H]([C@]23C=C[C@@H](C[C@@H]2C(=O)O)C3)C1=O
InChIInChI=1S/C13H15NO4/c1-14-10(15)5-8(11(14)16)13-3-2-7(6-13)4-9(13)12(17)18/h2-3,7-9H,4-6H2,1H3,(H,17,18)/t7-,8-,9+,13+/m0/s1
InChIKeyJIIVNQDATGOGAR-NMSKTSORSA-N
XLogP0.66
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 ≤ 50.66
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'}

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

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Related Compounds

2-(2-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid
CID 20726571
3-(4-Hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid
CID 67702528
(1S,2S,3R,4S)-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69437846
[[5-(2,5-Dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155120329
3-(3,3-Diethylpyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 80178729
3-(3,3-Dimethylpyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 80180885
5-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
CID 82683361
3-[(3aR,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]propanoic acid
CID 100980887
3-(3-Tert-butylpyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104479488
5-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid
CID 104683036
(2R,3S)-3-(3,3-dimethylpyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 105639754
(2R,3S)-3-(3,3-diethylpyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 105639760

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 69437847) is (1S,2S,4S)-1-[(3R)-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,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN1C(=O)C[C@H]([C@]23C=C[C@@H](C[C@@H]2C(=O)O)C3)C1=O.
What is the InChIKey of (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JIIVNQDATGOGAR-NMSKTSORSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-10(15)5-8(11(14)16)13-3-2-7(6-13)4-9(13)12(17)18/h2-3,7-9H,4-6H2,1H3,(H,17,18)/t7-,8-,9+,13+/m0/s1.
What are the key properties of (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,4S)-1-[(3R)-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 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 69437847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).