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CAS 82959-88-4 3-Pyrrolidinecarboxylic acid, 2-phenyl-, Methyl ester, trans- molecular structure lightbox
CAS RN: 82959-88-4

3-Pyrrolidinecarboxylic acid, 2-phenyl-, Methyl ester, trans-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82959-88-4
  • Purity/Analytical Methods: >99.0%
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82959-88-4 / methyl (2R,3R)-2-phenylpyrrolidine-3-carboxylate

Standard CAS: 82959-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82959-88-4
Multi CAS
Yes
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
InChI
InChI=1S/C12H15NO2.ClH/c1-15-12(14)10-7-8-13-11(10)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11+;/m1./s1
InChIKey
RAKLJEPTGBTACR-DHXVBOOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.31
TPSA
38.33

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.3
Consensus LogP
1.38
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.9

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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