5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid

C8H11NO5 — CID 11127306

IUPAC5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid
SMILESCCOC(=O)C1CC(C(=O)O)C(=O)N1
InChIInChI=1S/C8H11NO5/c1-2-14-8(13)5-3-4(7(11)12)6(10)9-5/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyUQGZCWMRITUCIW-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.86
Rot. Bonds3

About 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid

5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 11127306) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid
PubChem CID11127306
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid
SMILESCCOC(=O)C1CC(C(=O)O)C(=O)N1
InChIInChI=1S/C8H11NO5/c1-2-14-8(13)5-3-4(7(11)12)6(10)9-5/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyUQGZCWMRITUCIW-UHFFFAOYSA-N
XLogP-0.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid (CID 11127306) is 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid is CCOC(=O)C1CC(C(=O)O)C(=O)N1.
What is the InChIKey of 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UQGZCWMRITUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-2-14-8(13)5-3-4(7(11)12)6(10)9-5/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid?
5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 201.18 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11127306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).