Tert-butyl 1-oxa-9-azaspiro[5.5]undecane-2-carboxylate

CAS No.：

Cat. No.: SC23336

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Product Name :Tert-butyl 1-oxa-9-azaspiro[5.5]undecane-2-carboxylate

Cat. No.: :SC23336

Purity / Specification :—

CAS No. :2639445-69-3

MDL No. :—

Molecular Formula :C₁₄H₂₅NO₃

LogP :1.80

Molecular Weight :255.36

TPSA :47.6

Category :Building Blocks

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)C1CCCC2(CCNCC2)O1

Melting Point :—

InChI Key : :RKHVQEWPPPFELW-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✓ 255.4 Da

LogP ≤ 5✓ 1.80

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

86/100

Excellent drug-like profile

Predicted LogP

1.80log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 47.6Å² · 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.