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CAS 1263281-88-4 (3S,4R)-1-benzyl-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1263281-88-4

(3S,4R)-1-benzyl-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260603 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1263281-88-4
  • Purity/Analytical Methods: >99.0%
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1263281-88-4 / (3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

Standard CAS: 1263281-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263281-88-4
Multi CAS
No
Molecular Formula
C19H18F3NO2
Molecular Weight
349.300000
Exact Mass
349.128963
SMILES
C1[C@H]([C@@H](CN1CC2=CC=CC=C2)C(=O)O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H18F3NO2/c20-19(21,22)15-8-6-14(7-9-15)16-11-23(12-17(16)18(24)25)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,24,25)/t16-,17+/m0/s1
InChIKey
OTRULTXHXWDKOS-DLBZAZTESA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
87.03
TPSA
40.54

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
1.4
Consensus LogP
2.98
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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