CAS RN: 195964-65-9
(2S)-5-Allyl-1,2-pyrrolidinedicarboxylic acid 1-(tert-butyl) 2-methyl ester
- Product code: SSC-092627
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 |
195964-65-9 / 1-O-tert-butyl 2-O-methyl (2S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
Basic Information
CAS
195964-65-9
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
SMILES
CC(C)(C)OC(=O)N1[C@@H](CCC1CC=C)C(=O)OC
InChI
InChI=1S/C14H23NO4/c1-6-7-10-8-9-11(12(16)18-5)15(10)13(17)19-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10?,11-/m0/s1
InChIKey
VGDATZBYQWJPSE-DTIOYNMSSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.71
TPSA
55.84
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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