CAS RN: 86661-32-7
(S)-TERT-BUTYL 2-(TOSYLOXYMETHYL)PYRROLIDINE-1-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS86661-32-7
- Purity/Analytical Methods: >99.0%
86661-32-7 / tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
Basic Information
CAS
86661-32-7
Multi CAS
Yes
Molecular Formula
C17H25NO5S
Molecular Weight
355.500000
Exact Mass
355.145344
InChI
InChI=1S/C17H25NO5S/c1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3/t14-/m0/s1
InChIKey
VSVOPDINJSHSBZ-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
90.28
TPSA
72.91
LogP / Solubility
WLOGP
3.1
MLOGP
2.75
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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