CAS RN: 959583-52-9
(2S,4R)-1-(tert-butoxycarbonyl)-4-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS959583-52-9
- Purity/Analytical Methods: >99.0%
959583-52-9 / (2S,4R)-4-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
959583-52-9
Multi CAS
Yes
Molecular Formula
C17FH22NO4
Molecular Weight
323.400000
Exact Mass
323.153286
InChI
InChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)8-11-4-6-13(18)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1
InChIKey
FGLYPQZHYLRBOI-OCCSQVGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.57
TPSA
66.84
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.2
Consensus LogP
3
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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