CAS RN: 130966-46-0
(2S,3R)-1-tert-Butyl-2-methyl-3-hydroxypyrrolidine-1,2-dicarboxylate
- Product code: SSC-037521
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.25g, 0.1g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 3 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
130966-46-0 / 1-O-tert-butyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
Basic Information
CAS
130966-46-0
Multi CAS
No
Molecular Formula
C11H19NO5
Molecular Weight
245.270000
Exact Mass
245.126323
SMILES
CC(C)(C)OC(=O)N1CC[C@H]([C@H]1C(=O)OC)O
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-7(13)8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKey
SVSSZFBZFUSINI-SFYZADRCSA-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
1.1
Consensus LogP
0.7
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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