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CAS 1332459-32-1 (R)-ethyl 2-(pyrrolidin-3-yl)acetate hydrochloride molecular structure lightbox
CAS RN: 1332459-32-1

(R)-ethyl 2-(pyrrolidin-3-yl)acetate hydrochloride

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7 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS1332459-32-1
  • Purity/Analytical Methods: >99.0%
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1332459-32-1 / ethyl 2-[(3R)-pyrrolidin-3-yl]acetate;hydrochloride

Standard CAS: 1332459-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332459-32-1
Multi CAS
No
Molecular Formula
C8H16ClNO2
Molecular Weight
193.670000
Exact Mass
193.086956
SMILES
CCOC(=O)C[C@H]1CCNC1.Cl
InChI
InChI=1S/C8H15NO2.ClH/c1-2-11-8(10)5-7-3-4-9-6-7;/h7,9H,2-6H2,1H3;1H/t7-;/m1./s1
InChIKey
XYHHKYXWUASOJF-OGFXRTJISA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.47
TPSA
38.33

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.21

Drug-likeness / Medicinal Chemistry

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

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