1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate

CAS No.：

Cat. No.: SC261798

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Product Name :1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate

Cat. No.: :SC261798

Purity / Specification :—

CAS No. :161491-24-3

MDL No. :—

Molecular Formula :C₁₂H₁₉NO₅

LogP :0.70

Molecular Weight :257.29

TPSA :72.9

Category :Drug Discovery

HSN Code :—

SMILES Code :COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O

Melting Point :—

InChI Key : :HBWUTYLVFYVXML-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✓ 257.3 Da

LogP ≤ 5✓ 0.70

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

84/100

Good drug-like profile

Predicted LogP

0.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 72.9Å² · 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.