1-O-tert-butyl 4-O-methyl azepane-1,4-dicarboxylate
CAS No.：
Cat. No.: SC251207
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Product Name :1-O-tert-butyl 4-O-methyl azepane-1,4-dicarboxylate
Cat. No.: :SC251207
Purity / Specification :—
CAS No. :1259065-07-0
MDL No. :—
Molecular Formula :C13H23NO4
LogP :1.80
Molecular Weight :257.33
TPSA :55.8
Category :CRO / Contract Research
HSN Code :—
SMILES Code :CC(C)(C)OC(=O)N1CCCC(CC1)C(=O)OC
Melting Point :—
InChI Key : :YWNWOJPFGLNYQU-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✓ 257.3 Da
LogP ≤ 5✓ 1.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i89/100
Excellent drug-like profile
Predicted LogP
i1.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 55.8Ų · 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.