CAS RN: 1873374-41-4
tert-butyl(S)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
- Product code: SSC-087090
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, 5g
- 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.
1873374-41-4 / tert-butyl (4S)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
Basic Information
CAS
1873374-41-4
Multi CAS
No
Molecular Formula
C9H15F2NO3
Molecular Weight
223.220000
Exact Mass
223.102000
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C(C1)(F)F)O
InChI
InChI=1S/C9H15F2NO3/c1-8(2,3)15-7(14)12-4-6(13)9(10,11)5-12/h6,13H,4-5H2,1-3H3/t6-/m0/s1
InChIKey
MKRJRMARSARGCB-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.76
TPSA
49.77
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
0.9
Consensus LogP
1.07
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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