Tert-butyl N-[(2R)-4-oxobutan-2-yl]carbamate

CAS No.：

Cat. No.: SC24651

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Product Name :Tert-butyl N-[(2R)-4-oxobutan-2-yl]carbamate

Cat. No.: :SC24651

Purity / Specification :—

CAS No. :497861-77-5

MDL No. :—

Molecular Formula :C₉H₁₇NO₃

LogP :0.80

Molecular Weight :187.24

TPSA :55.4

Category :API Intermediates

HSN Code :—

SMILES Code :C[C@H](CC=O)NC(=O)OC(C)(C)C

Melting Point :—

InChI Key : :GIQHYOAEOMSKKV-SSDOTTSWSA-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✓ 187.2 Da

LogP ≤ 5✓ 0.80

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

0.80log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 55.4Å² · 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.