![CAS 1358783-18-2 tert-butyl 4-benzyl-octahydropyrrolo[3,4-b]morpholine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1358783-18-2.gif)
CAS RN: 1358783-18-2
tert-butyl 4-benzyl-octahydropyrrolo[3,4-b]morpholine-6-carboxylate
- Product code: SSC-044466
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1358783-18-2 / tert-butyl 4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
Basic Information
CAS
1358783-18-2
Multi CAS
No
Molecular Formula
C18H26N2O3
Molecular Weight
318.400000
Exact Mass
318.194343
SMILES
CC(C)(C)OC(=O)N1CC2C(C1)OCCN2CC3=CC=CC=C3
InChI
InChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-12-15-16(13-20)22-10-9-19(15)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKey
CEDVAXOUBFPERN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
88.19
TPSA
42.01
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
2.2
Consensus LogP
2.31
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
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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