Tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate

CAS No.：

Cat. No.: SC51098

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Product Name :Tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate

Cat. No.: :SC51098

Purity / Specification :—

CAS No. :1126650-66-5

MDL No. :MFCD1739263

Molecular Formula :C₉H₁₆FNO₃

LogP :0.40

Molecular Weight :205.23

TPSA :49.8

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CC(C1)(CO)F

Melting Point :—

InChI Key : :BONSKTIHNARTGJ-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✓ 205.2 Da

LogP ≤ 5✓ 0.40

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

0.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 49.8Å² · 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.