CAS RN: 1092492-27-7
1-tert-butyl 3-Methyl 5-oxopyrrolidine-1,3-dicarboxylate
- Product code: SSC-010458
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 | Shenzhen | Inquiry |
1092492-27-7 / 1-O-tert-butyl 3-O-methyl 5-oxopyrrolidine-1,3-dicarboxylate
1-tert-butyl 3-methyl 5-oxopyrrolidine-1,3-dicarboxylate | MFCD15071757 | SCHEMBL19586085
Basic Information
CAS
1092492-27-7
Multi CAS
No
Molecular Formula
C11H17NO5
Molecular Weight
243.260000
Exact Mass
243.110673
SMILES
CC(C)(C)OC(=O)N1CC(CC1=O)C(=O)OC
InChI
InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-7(5-8(12)13)9(14)16-4/h7H,5-6H2,1-4H3
InChIKey
UCPICOMIRSFZLI-UHFFFAOYSA-N
Synonyms
1-tert-butyl 3-methyl 5-oxopyrrolidine-1,3-dicarboxylate
MFCD15071757
SCHEMBL19586085
DB-132154
CS-0343622
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
58.07
TPSA
72.91
LogP / Solubility
WLOGP
0.94
MLOGP
0.84
XLogP3
0.5
Consensus LogP
0.76
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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