CAS RN: 913742-54-8
(2S,4R)-4-BOC-AMINO PYRROLIDINE-2-CARBOXYLIC ACID METHYLESTER-HCL
- Product code: SSC-204363
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
913742-54-8 / methyl (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate;hydrochloride
Basic Information
CAS
913742-54-8
Multi CAS
Yes
Molecular Formula
C11H21CLN2O4
Molecular Weight
280.750000
Exact Mass
280.118985
InChI
InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-7-5-8(12-6-7)9(14)16-4;/h7-8,12H,5-6H2,1-4H3,(H,13,15);1H/t7-,8+;/m1./s1
InChIKey
KJYYJRIAHJXTNC-WLYNEOFISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.83
TPSA
76.66
LogP / Solubility
WLOGP
0.84
MLOGP
0.75
XLogP3
0.84
Consensus LogP
0.81
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately 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)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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