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CAS 959581-21-6 (2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-methylbenzyl)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 959581-21-6

(2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-methylbenzyl)pyrrolidine-2-carboxylic acid

Product Availability

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 50mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 100mg Out of stock Inquiry
Batchno.20251104 250mg Out of stock Inquiry
  • Product code: SSC-211692
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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 959581-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

959581-21-6 / (2S,4R)-4-[(4-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 959581-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
959581-21-6
Multi CAS
Yes
Molecular Formula
C18H25NO4
Molecular Weight
319.400000
Exact Mass
319.178358
InChI
InChI=1S/C18H25NO4/c1-12-5-7-13(8-6-12)9-14-10-15(16(20)21)19(11-14)17(22)23-18(2,3)4/h5-8,14-15H,9-11H2,1-4H3,(H,20,21)/t14-,15+/m1/s1
InChIKey
OMVHMNVKZQEBAU-CABCVRRESA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.35
TPSA
66.84

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly 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)
-2.36

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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