CAS RN: 1613482-42-0
tert‐butyl (2r,4s)‐2‐cyano‐4‐hydroxypyrrolidine‐1‐carboxylate
- Product code: SSC-069044
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: 3
- 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.
1613482-42-0 / tert-butyl (2R,4S)-2-cyano-4-hydroxypyrrolidine-1-carboxylate
Basic Information
CAS
1613482-42-0
Multi CAS
No
Molecular Formula
C10H16N2O3
Molecular Weight
212.250000
Exact Mass
212.116092
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@@H]1C#N)O
InChI
InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-6-8(13)4-7(12)5-11/h7-8,13H,4,6H2,1-3H3/t7-,8+/m1/s1
InChIKey
UNVNZVOSYRUJTH-SFYZADRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.96
TPSA
73.56
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
0.4
Consensus LogP
0.69
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.39
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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