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CAS 13500-53-3 (2S,4R)-Dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate molecular structure lightbox
CAS RN: 13500-53-3

(2S,4R)-Dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate

  • Product code: SSC-042867
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13500-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13500-53-3 / dibenzyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

Standard CAS: 13500-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13500-53-3
Multi CAS
No
Molecular Formula
C20H21NO5
Molecular Weight
355.400000
Exact Mass
355.141973
SMILES
C1[C@H](CN([C@@H]1C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2/t17-,18+/m1/s1
InChIKey
XHKMBFDLCAZWCR-MSOLQXFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.98
TPSA
76.07

LogP / Solubility

WLOGP
2.5
MLOGP
2.22
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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