1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid

C12H12N2O6 — CID 139694411

IUPAC1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@@]1(n2cccc2C(=O)O)CC(=O)NC1=O
InChIInChI=1S/C12H12N2O6/c1-2-20-11(19)12(6-8(15)13-10(12)18)14-5-3-4-7(14)9(16)17/h3-5H,2,6H2,1H3,(H,16,17)(H,13,15,18)/t12-/m1/s1
InChIKeyWXEBRAMSJCWJKR-GFCCVEGCSA-N
MW280.24 g/mol
LogP-0.51
Rot. Bonds4

About 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid

1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid (PubChem CID 139694411) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid
PubChem CID139694411
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@@]1(n2cccc2C(=O)O)CC(=O)NC1=O
InChIInChI=1S/C12H12N2O6/c1-2-20-11(19)12(6-8(15)13-10(12)18)14-5-3-4-7(14)9(16)17/h3-5H,2,6H2,1H3,(H,16,17)(H,13,15,18)/t12-/m1/s1
InChIKeyWXEBRAMSJCWJKR-GFCCVEGCSA-N
XLogP-0.51
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid
CID 67352888
ethyl (3R)-3-hydrazinyl-2,5-dioxopyrrolidine-3-carboxylate
CID 102519853
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
CID 166463467
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
CID 86700962
diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate
CID 54527623
ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid
CID 123758457
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid (CID 139694411) is 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid is CCOC(=O)[C@@]1(n2cccc2C(=O)O)CC(=O)NC1=O.
What is the InChIKey of 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid?
The InChIKey is WXEBRAMSJCWJKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-2-20-11(19)12(6-8(15)13-10(12)18)14-5-3-4-7(14)9(16)17/h3-5H,2,6H2,1H3,(H,16,17)(H,13,15,18)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid?
1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-ethoxycarbonyl-2,5-dioxopyrrolidin-3-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 139694411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).