1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate

CAS No.：

Cat. No.: SC251215

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Product Name :1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate

Cat. No.: :SC251215

Purity / Specification :—

CAS No. :1011479-75-6

MDL No. :—

Molecular Formula :C₁₄H₂₃NO₆

LogP :1.40

Molecular Weight :301.34

TPSA :82.1

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CCOC(=O)C1(CN(C1)C(=O)OC(C)(C)C)C(=O)OCC

Melting Point :—

InChI Key : :FYUPJGXEWFMXHW-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 301.3 Da

LogP ≤ 5✓ 1.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

89/100

Excellent drug-like profile

Predicted LogP

1.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 82.1Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.