![CAS 1823269-90-4 Racemic-2-Benzyl 5-Tert-Butyl 3A-(Hydroxymethyl)Tetrahydropyrrolo[3,4-C]Pyrrole-2,5(1H,3H)-Dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1823269-90-4.gif)
CAS RN: 1823269-90-4
Racemic-2-Benzyl 5-Tert-Butyl 3A-(Hydroxymethyl)Tetrahydropyrrolo[3,4-C]Pyrrole-2,5(1H,3H)-Dicarboxylate
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.20260327 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1823269-90-4
- Purity/Analytical Methods: >99.0%
1823269-90-4 / 2-O-benzyl 5-O-tert-butyl 3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
Basic Information
CAS
1823269-90-4
Multi CAS
No
Molecular Formula
C20H28N2O5
Molecular Weight
376.400000
Exact Mass
376.199822
SMILES
CC(C)(C)OC(=O)N1CC2CN(CC2(C1)CO)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H28N2O5/c1-19(2,3)27-18(25)22-10-16-9-21(12-20(16,13-22)14-23)17(24)26-11-15-7-5-4-6-8-15/h4-8,16,23H,9-14H2,1-3H3
InChIKey
LIPRINRNDYPPMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.02
TPSA
79.31
LogP / Solubility
WLOGP
2.48
MLOGP
2.21
XLogP3
1.7
Consensus LogP
2.13
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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