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CAS 37888-34-9 1,2-Pyrrolidinedicarboxylic acid, 1-(2,2,2-trichloroethyl) ester, (2S)- molecular structure lightbox
CAS RN: 37888-34-9

1,2-Pyrrolidinedicarboxylic acid, 1-(2,2,2-trichloroethyl) ester, (2S)-

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  • Product code: starshine_CAS37888-34-9
  • Purity/Analytical Methods: >99.0%
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37888-34-9 / 1-(2,2,2-trichloroethoxycarbonyl)pyrrolidine-2-carboxylic acid

Standard CAS: 37888-34-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37888-34-9
Multi CAS
Yes
Molecular Formula
C8H10CL3NO4
Molecular Weight
290.500000
Exact Mass
288.967541
InChI
InChI=1S/C8H10Cl3NO4/c9-8(10,11)4-16-7(15)12-3-1-2-5(12)6(13)14/h5H,1-4H2,(H,13,14)/t5-/m0/s1
InChIKey
LNKPZNRZPGUAET-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59
TPSA
66.84

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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