CAS RN: 159213-19-1
(R)-ethyl 2,5-dioxo-3-(1H-pyrrol-1-yl)pyrrolidine-3-carboxylate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260607 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS159213-19-1
- Purity/Analytical Methods: >99.0%
159213-19-1 / ethyl (3R)-2,5-dioxo-3-pyrrol-1-ylpyrrolidine-3-carboxylate
Basic Information
CAS
159213-19-1
Multi CAS
No
Molecular Formula
C11H12N2O4
Molecular Weight
236.220000
Exact Mass
236.079707
SMILES
CCOC(=O)[C@]1(CC(=O)NC1=O)N2C=CC=C2
InChI
InChI=1S/C11H12N2O4/c1-2-17-10(16)11(13-5-3-4-6-13)7-8(14)12-9(11)15/h3-6H,2,7H2,1H3,(H,12,14,15)/t11-/m1/s1
InChIKey
BIAKJYXSDXMDFG-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.81
TPSA
77.4
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.1
Consensus LogP
-0.16
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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