CAS RN: 1428776-53-7
1-(tert-butyl) 3-ethyl (3S,4S)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
- Product code: SSC-054136
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: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- 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.
1428776-53-7 / 1-O-tert-butyl 3-O-ethyl (3S,4S)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
Basic Information
CAS
1428776-53-7
Multi CAS
No
Molecular Formula
C13H20F3NO4
Molecular Weight
311.300000
Exact Mass
311.134443
SMILES
CCOC(=O)[C@@H]1CN(C[C@H]1C(F)(F)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H20F3NO4/c1-5-20-10(18)8-6-17(7-9(8)13(14,15)16)11(19)21-12(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKey
DDLYEPHICIJRBB-RKDXNWHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.48
TPSA
55.84
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-2.78
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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