CAS RN: 885102-33-0
tert-butyl (3S,4R)-3-hydroxy-4-Methylpyrrolidine-1-carboxylate
- Product code: SSC-199229
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
885102-33-0 / tert-butyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate
Basic Information
CAS
885102-33-0
Multi CAS
Yes
Molecular Formula
C10H19NO3
Molecular Weight
201.260000
Exact Mass
201.136493
InChI
InChI=1S/C10H19NO3/c1-7-5-11(6-8(7)12)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKey
YMSRLPJZNWGMAM-HTQZYQBOSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.98
TPSA
49.77
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
1.1
Consensus LogP
1.14
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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