3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid

C10H17NO4 — CID 70398135

IUPAC3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid
SMILESCCOC(=O)C(CC1CCNC1)C(=O)O
InChIInChI=1S/C10H17NO4/c1-2-15-10(14)8(9(12)13)5-7-3-4-11-6-7/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyXANNYJZWGRXGFU-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.25
Rot. Bonds5

About 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid

3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid (PubChem CID 70398135) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid
PubChem CID70398135
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid
SMILESCCOC(=O)C(CC1CCNC1)C(=O)O
InChIInChI=1S/C10H17NO4/c1-2-15-10(14)8(9(12)13)5-7-3-4-11-6-7/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyXANNYJZWGRXGFU-UHFFFAOYSA-N
XLogP0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid 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 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid (CID 70398135) is 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid is CCOC(=O)C(CC1CCNC1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid?
The InChIKey is XANNYJZWGRXGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-15-10(14)8(9(12)13)5-7-3-4-11-6-7/h7-8,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid?
3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid is sourced from PubChem (CID 70398135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).