Methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4-dihydro-2H-azepine-6-carboxylate

CAS No.：

Cat. No.: SC23460

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Product Name :Methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3,4-dihydro-2H-azepine-6-carboxylate

Cat. No.: :SC23460

Purity / Specification :—

CAS No. :—

MDL No. :—

Molecular Formula :C₁₅H₂₆O₃Si

LogP :4.18

Molecular Weight :282.45

TPSA :35.5

Category :Natural Products

HSN Code :—

SMILES Code :COC(=O)C1=C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1

Melting Point :—

InChI Key : :IXQBGRQVGSAAQG-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✓ 282.5 Da

LogP ≤ 5✓ 4.18

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

74/100

Good drug-like profile

Predicted LogP

4.18log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 35.5Å² · 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.