CAS RN: 897046-42-3
1-Tert-butyl2-Methyl4-hydroxypyrrolidine-1,2-dicarboxylate
- Product code: SSC-201759
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
897046-42-3 / 1-O-tert-butyl 2-O-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
Basic Information
CAS
897046-42-3
Multi CAS
No
Molecular Formula
C11H19NO5
Molecular Weight
245.270000
Exact Mass
245.126323
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3
InChIKey
MZMNEDXVUJLQAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.37
TPSA
76.07
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.6
Consensus LogP
0.53
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-3.84
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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