diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate

C12H19NO5 — CID 146163911

IUPACdiethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCC/C1=N\O
InChIInChI=1S/C12H19NO5/c1-3-17-11(14)10(12(15)18-4-2)8-6-5-7-9(8)13-16/h8,10,16H,3-7H2,1-2H3/b13-9+
InChIKeyUFLKJWBQPVQNAW-UKTHLTGXSA-N
MW257.29 g/mol
LogP1.36
Rot. Bonds5

About diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate

diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate (PubChem CID 146163911) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
PubChem CID146163911
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCC/C1=N\O
InChIInChI=1S/C12H19NO5/c1-3-17-11(14)10(12(15)18-4-2)8-6-5-7-9(8)13-16/h8,10,16H,3-7H2,1-2H3/b13-9+
InChIKeyUFLKJWBQPVQNAW-UKTHLTGXSA-N
XLogP1.36
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate (CID 146163911) is diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CCC/C1=N\O.
What is the InChIKey of diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate?
The InChIKey is UFLKJWBQPVQNAW-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-17-11(14)10(12(15)18-4-2)8-6-5-7-9(8)13-16/h8,10,16H,3-7H2,1-2H3/b13-9+.
What are the key properties of diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate?
diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate has a molecular weight of 257.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate is sourced from PubChem (CID 146163911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).