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CAS 957311-13-6 (2S,4R)-1-(tert-butoxycarbonyl)-4-(2-(trifluoroMethyl)benzyl)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 957311-13-6

(2S,4R)-1-(tert-butoxycarbonyl)-4-(2-(trifluoroMethyl)benzyl)pyrrolidine-2-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS957311-13-6
  • Purity/Analytical Methods: >99.0%
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957311-13-6 / (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

Standard CAS: 957311-13-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957311-13-6
Multi CAS
Yes
Molecular Formula
C18F3H22NO4
Molecular Weight
373.400000
Exact Mass
373.150093
InChI
InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-11(9-14(22)15(23)24)8-12-6-4-5-7-13(12)18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H,23,24)/t11-,14+/m1/s1
InChIKey
LXKNKSPHSOFZBM-RISCZKNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.62
TPSA
66.84

LogP / Solubility

WLOGP
3.96
MLOGP
3.5
XLogP3
4
Consensus LogP
3.82
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

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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