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CAS 1818847-81-2 tert-butyl (3as,6as)-rel-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate hemioxalate molecular structure lightbox
CAS RN: 1818847-81-2

tert-butyl (3as,6as)-rel-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate hemioxalate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250226 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-082704
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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 1818847-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1818847-81-2 / bis(tert-butyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate);oxalic acid

Standard CAS: 1818847-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818847-81-2
Multi CAS
No
Molecular Formula
C24H42N4O8
Molecular Weight
514.600000
Exact Mass
514.300264
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H]2C1.C(=O)(C(=O)O)O
InChI
InChI=1S/2C11H20N2O2.C2H2O4/c2*1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;3-1(4)2(5)6/h2*8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t2*8-,9-;/m00./s1
InChIKey
VAWQHBFBQPFJEO-LVAJUWGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
130.59
TPSA
157.74

LogP / Solubility

WLOGP
1.3
MLOGP
1.18
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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