CAS RN: 2381192-81-8
(2R,4R)-1-(TERT-BUTOXYCARBONYL)-4-(DIFLUOROMETHOXY)PYRROLIDINE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2381192-81-8
- Purity/Analytical Methods: >99.0%
2381192-81-8 / 4-(difluoromethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
2381192-81-8
Multi CAS
No
Molecular Formula
C11H17F2NO5
Molecular Weight
281.250000
Exact Mass
281.107479
SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OC(F)F
InChI
InChI=1S/C11H17F2NO5/c1-11(2,3)19-10(17)14-5-6(18-9(12)13)4-7(14)8(15)16/h6-7,9H,4-5H2,1-3H3,(H,15,16)
InChIKey
PFTNCNHBHXRZHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.86
TPSA
76.07
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.7
Consensus LogP
1.63
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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