CAS RN: 1426680-65-0
1-(tert-butyl) 2-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
- Product code: SSC-053476
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1426680-65-0 / 1-O-tert-butyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
Basic Information
CAS
1426680-65-0
Multi CAS
No
Molecular Formula
C13H21NO5
Molecular Weight
271.310000
Exact Mass
271.141973
SMILES
CC1(CC(=O)C(N1C(=O)OC(C)(C)C)C(=O)OC)C
InChI
InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-9(10(16)18-6)8(15)7-13(14,4)5/h9H,7H2,1-6H3
InChIKey
UNGYRPMFYJYBMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
67.58
TPSA
72.91
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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