![CAS 1273568-51-6 Cis-Tert-Butyl4-Oxohexahydro-1H-Pyrrolo[3,4-C]Pyridine-2(3H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1273568-51-6.gif)
CAS RN: 1273568-51-6
Cis-Tert-Butyl4-Oxohexahydro-1H-Pyrrolo[3,4-C]Pyridine-2(3H)-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.20250216 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1273568-51-6
- Purity/Analytical Methods: >99.0%
1273568-51-6 / tert-butyl (3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
Basic Information
CAS
1273568-51-6
Multi CAS
No
Molecular Formula
C12H20N2O3
Molecular Weight
240.300000
Exact Mass
240.147393
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CCNC(=O)[C@@H]2C1
InChI
InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-8-4-5-13-10(15)9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m0/s1
InChIKey
UGRDCDSOKKHHIV-DTWKUNHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.41
TPSA
58.64
LogP / Solubility
WLOGP
0.99
MLOGP
0.88
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.48
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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