![CAS 1678555-81-1 5-tert-butyl 3a-ethyl hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5(6H)-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72685077.gif)
CAS RN: 1678555-81-1
5-tert-butyl 3a-ethyl hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5(6H)-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.20250122 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1678555-81-1
- Purity/Analytical Methods: >99.0%
1678555-81-1 / 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
Basic Information
CAS
1678555-81-1
Multi CAS
No
Molecular Formula
C15H26N2O4
Molecular Weight
298.380000
Exact Mass
298.189257
SMILES
CCOC(=O)C12CCNC1CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H26N2O4/c1-5-20-12(18)15-7-8-16-11(15)6-9-17(10-15)13(19)21-14(2,3)4/h11,16H,5-10H2,1-4H3
InChIKey
ZMLGCFGHQXSXAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.9
TPSA
67.87
LogP / Solubility
WLOGP
1.54
MLOGP
1.37
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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