![CAS 1263180-69-3 Cis-Tert-Butyl 3A-Fluoro-4-Oxohexahydropyrrolo[3,4-C]Pyrrole-2(1H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263180-69-3.gif)
CAS RN: 1263180-69-3
Cis-Tert-Butyl 3A-Fluoro-4-Oxohexahydropyrrolo[3,4-C]Pyrrole-2(1H)-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.20251229 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1263180-69-3
- Purity/Analytical Methods: >99.0%
1263180-69-3 / tert-butyl (3aR,6aS)-3a-fluoro-3-oxo-2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
Basic Information
CAS
1263180-69-3
Multi CAS
No
Molecular Formula
C11H17FN2O3
Molecular Weight
244.260000
Exact Mass
244.122321
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CNC(=O)[C@@]2(C1)F
InChI
InChI=1S/C11H17FN2O3/c1-10(2,3)17-9(16)14-5-7-4-13-8(15)11(7,12)6-14/h7H,4-6H2,1-3H3,(H,13,15)/t7-,11-/m0/s1
InChIKey
ITPTUBIOUNSSBN-CPCISQLKSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.15
TPSA
58.64
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.5
Consensus LogP
0.6
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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