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CAS 184844-96-0 (3R,4R)-1-Benzyl-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylic acid molecular structure lightbox
CAS RN: 184844-96-0

(3R,4R)-1-Benzyl-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylic acid

  • Product code: SSC-085433
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 184844-96-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

184844-96-0 / (3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Standard CAS: 184844-96-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184844-96-0
Multi CAS
No
Molecular Formula
C13H14F3NO2
Molecular Weight
273.250000
Exact Mass
273.097663
SMILES
C1[C@@H]([C@H](CN1CC2=CC=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11-/m0/s1
InChIKey
DHLFXWLJSRPJNR-QWRGUYRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.39
TPSA
40.54

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
0.2
Consensus LogP
1.56
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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