CAS RN: 1049977-93-6
(2S,4R)-4-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1049977-93-6
- Purity/Analytical Methods: >99.0%
1049977-93-6 / (2S,4R)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
(2S,4R)-4-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid | (2S,4R)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid | MFCD17215176
Basic Information
CAS
1049977-93-6
Multi CAS
Yes
Molecular Formula
C12H14FNO2
Molecular Weight
223.240000
Exact Mass
223.100857
SMILES
C1[C@H](CN[C@@H]1C(=O)O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C12H14FNO2/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h1-4,9,11,14H,5-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKey
WXRWCYJRYYTPQO-KOLCDFICSA-N
Synonyms
(2S,4R)-4-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid
(2S,4R)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
MFCD17215176
CHEMBL4103180
(4R)-4-[(4-fluorophenyl)methyl]-L-Proline
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.64
TPSA
49.33
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
-0.4
Consensus LogP
0.76
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.07
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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