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CAS 169248-97-9 BOC-(TRANS)-4-(3-TRIFLUOROMETHYL-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 169248-97-9

BOC-(TRANS)-4-(3-TRIFLUOROMETHYL-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 25mg / 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS169248-97-9
  • Purity/Analytical Methods: >99.0%
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169248-97-9 / (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

Standard CAS: 169248-97-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169248-97-9
Multi CAS
No
Molecular Formula
C17H20F3NO4
Molecular Weight
359.340000
Exact Mass
359.134443
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-5-4-6-11(7-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13+/m1/s1
InChIKey
UOAPWTFROWHGSC-OLZOCXBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.12
TPSA
66.84

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
3.1
Consensus LogP
3.38
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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)
-2.26

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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