Ethyl 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

CAS No.：

Cat. No.: SC21150

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Product Name :Ethyl 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

Cat. No.: :SC21150

Purity / Specification :—

CAS No. :85992-86-5

MDL No. :MFCD24465731

Molecular Formula :C₉H₁₆BrNO₄

LogP :2.10

Molecular Weight :282.13

TPSA :64.6

Category :API Intermediates

HSN Code :—

SMILES Code :CCOC(=O)C(Br)NC(=O)OC(C)(C)C

Melting Point :—

InChI Key : :YWBGTMFTOWARDS-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✓ 282.1 Da

LogP ≤ 5✓ 2.10

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

92/100

Excellent drug-like profile

Predicted LogP

2.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 64.6Å² · 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.