Methyl 2-(6-oxa-2-azaspiro[3.5]nonan-7-yl)acetate;2,2,2-trifluoroacetic acid
CAS No.：
Cat. No.: SC23337
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Product Name :Methyl 2-(6-oxa-2-azaspiro[3.5]nonan-7-yl)acetate;2,2,2-trifluoroacetic acid
Cat. No.: :SC23337
Purity / Specification :—
CAS No. :2445791-53-5
MDL No. :—
Molecular Formula :C12H18F3NO5
LogP :0.95
Molecular Weight :313.27
TPSA :84.9
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)CC1CCC2(CNC2)CO1.O=C(O)C(F)(F)F
Melting Point :—
InChI Key : :KSEMFLJFUNIIRR-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 313.3 Da
LogP ≤ 5✓ 0.95
HBD ≤ 5✓ 2
HBA ≤ 10✓ 9
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i81/100
Good drug-like profile
Predicted LogP
i0.95log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 84.9Ų · 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.