CAS RN: 1779899-46-5
1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(1,1-dimethylethyl) ester
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250518 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1779899-46-5
- Purity/Analytical Methods: >99.0%
1779899-46-5 / 4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Basic Information
CAS
1779899-46-5
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CCC1CN(CC1C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-5-8-6-13(7-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKey
AYHWHPDMLFMSLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.71
TPSA
66.84
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.76
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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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