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CAS 1821794-05-1 methyl (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1821794-05-1

methyl (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1821794-05-1
  • Purity/Analytical Methods: >99.0%
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1821794-05-1 / methyl (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylate;hydrochloride

Standard CAS: 1821794-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821794-05-1
Multi CAS
No
Molecular Formula
C7H11ClF3NO2
Molecular Weight
233.610000
Exact Mass
233.043041
SMILES
COC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.Cl
InChI
InChI=1S/C7H10F3NO2.ClH/c1-13-6(12)4-2-11-3-5(4)7(8,9)10;/h4-5,11H,2-3H2,1H3;1H/t4-,5-;/m1./s1
InChIKey
RQQYZTONTAQRGS-TYSVMGFPSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.17
TPSA
38.33

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.98
Consensus LogP
0.94
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-3.45

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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