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CAS 2158302-00-0 1-Benzyl 4-(tert-butyl) (S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate molecular structure lightbox
CAS RN: 2158302-00-0

1-Benzyl 4-(tert-butyl) (S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250930 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: SSC-103451
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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: 0.25g, 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 2158302-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2158302-00-0 / 1-O-benzyl 4-O-tert-butyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate

Standard CAS: 2158302-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2158302-00-0
Multi CAS
No
Molecular Formula
C19H25N3O4
Molecular Weight
359.400000
Exact Mass
359.184506
SMILES
CC(C)(C)OC(=O)N1CCN([C@H](C1)CC#N)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H25N3O4/c1-19(2,3)26-17(23)21-11-12-22(16(13-21)9-10-20)18(24)25-14-15-7-5-4-6-8-15/h4-8,16H,9,11-14H2,1-3H3/t16-/m0/s1
InChIKey
DQFHYQNTXCMXJL-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
95.16
TPSA
82.87

LogP / Solubility

WLOGP
3.16
MLOGP
2.8
XLogP3
2
Consensus LogP
2.65
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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