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CAS 132622-92-5 Benzyl (4R)-1-Boc-4-hydroxy-D-prolinate molecular structure lightbox
CAS RN: 132622-92-5

Benzyl (4R)-1-Boc-4-hydroxy-D-prolinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS132622-92-5
  • Purity/Analytical Methods: >99.0%
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132622-92-5 / 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

Standard CAS: 132622-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132622-92-5
Multi CAS
No
Molecular Formula
C17H23NO5
Molecular Weight
321.400000
Exact Mass
321.157623
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1C(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKey
BEIPCYKSYYZEJH-ZIAGYGMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.59
TPSA
76.07

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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