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CAS 417727-40-3 tert-Butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate molecular structure lightbox
CAS RN: 417727-40-3

tert-Butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 100mg Out of stock 30 business days Inquiry
  • Product code: SSC-150142
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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 417727-40-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

417727-40-3 / tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Standard CAS: 417727-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
417727-40-3
Multi CAS
No
Molecular Formula
C11H18N2O3
Molecular Weight
226.270000
Exact Mass
226.131742
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-5-8(13)9(14)12-6-7/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKey
OXGZIGAYYGRTHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.89
TPSA
58.64

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
0.8
Consensus LogP
0.82
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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