![CAS 1251004-14-4 Cis-Tert-Butyl3A-(Trifluoromethyl)Hexahydropyrrolo[3,4-C]Pyrrole-2(1H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251004-14-4.gif)
CAS RN: 1251004-14-4
Cis-Tert-Butyl3A-(Trifluoromethyl)Hexahydropyrrolo[3,4-C]Pyrrole-2(1H)-Carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251220 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1251004-14-4
- Purity/Analytical Methods: >99.0%
1251004-14-4 / tert-butyl (3aR,6aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Basic Information
CAS
1251004-14-4
Multi CAS
No
Molecular Formula
C12H19F3N2O2
Molecular Weight
280.290000
Exact Mass
280.139862
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CNC[C@]2(C1)C(F)(F)F
InChI
InChI=1S/C12H19F3N2O2/c1-10(2,3)19-9(18)17-5-8-4-16-6-11(8,7-17)12(13,14)15/h8,16H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKey
VFVUFLTVLPGEJW-LDYMZIIASA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.65
TPSA
41.57
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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