Tert-butyl 3-cyanoazetidine-1-carboxylate

CAS No.：

Cat. No.: SC251213

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Product Name :Tert-butyl 3-cyanoazetidine-1-carboxylate

Cat. No.: :SC251213

Purity / Specification :—

CAS No. :142253-54-1

MDL No. :—

Molecular Formula :C₉H₁₄N₂O₂

LogP :0.60

Molecular Weight :182.22

TPSA :53.3

Category :Scalable Synthesis

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CC(C#N)C1

Melting Point :—

InChI Key : :WEFREESWPHICPL-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✓ 182.2 Da

LogP ≤ 5✓ 0.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

0.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 53.3Å² · 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.