CAS RN: 1428776-48-0
tert-butyl trans-3-amino-4-(difluoromethyl)pyrrolidine-1-carboxylate
- Product code: SSC-054134
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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1428776-48-0 / tert-butyl (3S,4R)-3-amino-4-(difluoromethyl)pyrrolidine-1-carboxylate
Basic Information
CAS
1428776-48-0
Multi CAS
No
Molecular Formula
C10H18F2N2O2
Molecular Weight
236.260000
Exact Mass
236.133634
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)N)C(F)F
InChI
InChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-4-6(8(11)12)7(13)5-14/h6-8H,4-5,13H2,1-3H3/t6-,7-/m1/s1
InChIKey
IHBPOBJSXPGYRH-RNFRBKRXSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.28
TPSA
55.56
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
1.1
Consensus LogP
1.28
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-3.13
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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