2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid

C14H15NO5 — CID 3738457

IUPAC2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)NC(=O)CC1c1ccccc1
InChIInChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOODJXCRRZYIVQQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.68
Rot. Bonds4

About 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid

2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 3738457) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID3738457
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)NC(=O)CC1c1ccccc1
InChIInChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOODJXCRRZYIVQQ-UHFFFAOYSA-N
XLogP0.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.68
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 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid (CID 3738457) is 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid is CCOC(=O)C1(C(=O)O)NC(=O)CC1c1ccccc1.
What is the InChIKey of 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is OODJXCRRZYIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid?
2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3738457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).