CAS RN: 2097061-04-4
tert-Butyl ((3R,4R)-4-fluoropyrrolidin-3-yl)carbamate hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260225 | 10mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: LINB900240
2097061-04-4 / tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
Basic Information
CAS
2097061-04-4
Multi CAS
No
Molecular Formula
C9H18ClFN2O2
Molecular Weight
240.700000
Exact Mass
240.104084
SMILES
CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1F.Cl
InChI
InChI=1S/C9H17FN2O2.ClH/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10;/h6-7,11H,4-5H2,1-3H3,(H,12,13);1H/t6-,7-;/m1./s1
InChIKey
MKIHIDFXVOGEND-ZJLYAJKPSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.17
TPSA
50.36
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.31
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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