Ethyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)benzoate

CAS No.：

Cat. No.: SC251107

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Product Name :Ethyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)benzoate

Cat. No.: :SC251107

Purity / Specification :—

CAS No. :151947-50-1

MDL No. :—

Molecular Formula :C₁₃H₁₇NO₃

LogP :1.90

Molecular Weight :235.28

TPSA :69.4

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)c1ccc(C(C)(C)C(N)=O)cc1

Melting Point :—

InChI Key : :ZKXBDCQOHDGQFU-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✓ 235.3 Da

LogP ≤ 5✓ 1.90

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

85/100

Excellent drug-like profile

Predicted LogP

1.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 69.4Å² · 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.