Tert-butyl 5,5-difluoro-1-oxa-7-azaspiro[2.5]octane-7-carboxylate

CAS No.：

Cat. No.: SC251621

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Product Name :Tert-butyl 5,5-difluoro-1-oxa-7-azaspiro[2.5]octane-7-carboxylate

Cat. No.: :SC251621

Purity / Specification :—

CAS No. :2920395-72-6

MDL No. :—

Molecular Formula :C₁₁H₁₇F₂NO₃

LogP :1.40

Molecular Weight :249.26

TPSA :42.1

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CC(F)(F)CC2(CO2)C1

Melting Point :—

InChI Key : :YWZSHKFQXVRPHO-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✓ 249.3 Da

LogP ≤ 5✓ 1.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

83/100

Good drug-like profile

Predicted LogP

1.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 42.1Å² · 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.