CAS RN: 92486-65-2
(3R,4R)-Diethyl1-benzylpyrrolidine-3,4-dicarboxylate
- Product code: SSC-206152
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
92486-65-2 / diethyl 1-benzylpyrrolidine-3,4-dicarboxylate
Basic Information
CAS
92486-65-2
Multi CAS
Yes
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
InChI
InChI=1S/C17H23NO4/c1-3-21-16(19)14-11-18(10-13-8-6-5-7-9-13)12-15(14)17(20)22-4-2/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKey
QXELSODIWMVNCI-GJZGRUSLSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
81.97
TPSA
55.84
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-3.26
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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