Tert-butyl (2R)-2-methyl-1,4-diazepane-1-carboxylate

CAS No.：

Cat. No.: SC251306

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Product Name :Tert-butyl (2R)-2-methyl-1,4-diazepane-1-carboxylate

Cat. No.: :SC251306

Purity / Specification :—

CAS No. :1374130-05-8

MDL No. :—

Molecular Formula :C₁₁H₂₂N₂O₂

LogP :1.20

Molecular Weight :214.31

TPSA :41.6

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C[C@@H]1CNCCCN1C(=O)OC(C)(C)C

Melting Point :—

InChI Key : :FPUHWSHGYILARO-SECBINFHSA-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✓ 214.3 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

74/100

Good drug-like profile

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 41.6Å² · 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.