3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CAS No.：

Cat. No.: SC23210

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Product Name :3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

Cat. No.: :SC23210

Purity / Specification :—

CAS No. :1119512-39-8

MDL No. :MFCD11109556

Molecular Formula :C₁₁H₁₇NO₄

LogP :0.70

Molecular Weight :227.26

TPSA :66.8

Category :API Intermediates

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)O

Melting Point :—

InChI Key : :GYEQQDCMLKKYGG-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✓ 227.3 Da

LogP ≤ 5✓ 0.70

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

77/100

Good drug-like profile

Predicted LogP

0.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 66.8Å² · 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.