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CAS 1256039-44-7 tert-butyl (3aR,5s,6aS)-5-cyanohexahydrocyclopenta[c]-pyrrole-2(1H)-carboxylate molecular structure lightbox
CAS RN: 1256039-44-7

tert-butyl (3aR,5s,6aS)-5-cyanohexahydrocyclopenta[c]-pyrrole-2(1H)-carboxylate

  • Product code: SSC-030370
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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: 0.1g, 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 1256039-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1256039-44-7 / tert-butyl (3aS,6aR)-5-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

Standard CAS: 1256039-44-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256039-44-7
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(C[C@H]2C1)C#N
InChI
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-7-10-4-9(6-14)5-11(10)8-15/h9-11H,4-5,7-8H2,1-3H3/t9?,10-,11+
InChIKey
XCKUDHFIGYWWMJ-FGWVZKOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.12
TPSA
53.33

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
1.6
Consensus LogP
2.04
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.46

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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