![CAS 2137836-39-4 tert-butyl 4,4-difluoro-1-oxa-6-azaspiro[2.5]octane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2137836-39-4.png)
CAS RN: 2137836-39-4
tert-butyl 4,4-difluoro-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260215 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2137836-39-4
- Purity/Analytical Methods: >99.0%
2137836-39-4 / tert-butyl 4,4-difluoro-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
Basic Information
CAS
2137836-39-4
Multi CAS
No
Molecular Formula
C11H17F2NO3
Molecular Weight
249.250000
Exact Mass
249.117650
SMILES
CC(C)(C)OC(=O)N1CCC2(CO2)C(C1)(F)F
InChI
InChI=1S/C11H17F2NO3/c1-9(2,3)17-8(15)14-5-4-10(7-16-10)11(12,13)6-14/h4-7H2,1-3H3
InChIKey
GFTHGIFRDBRDLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.05
TPSA
42.07
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
1.4
Consensus LogP
1.74
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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