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CAS 1058737-47-5 (1R,5S)-TERT-BUTYL 3,6-DIAZABICYCLO[3.2.1]OCTANE-6-CARBOXYLATE molecular structure lightbox
CAS RN: 1058737-47-5

(1R,5S)-TERT-BUTYL 3,6-DIAZABICYCLO[3.2.1]OCTANE-6-CARBOXYLATE

  • Product code: SSC-007539
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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
  • 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 1058737-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1058737-47-5 / tert-butyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1s,5r)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate | MFCD22393973 | (1R,5S)-tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate

Standard CAS: 1058737-47-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1058737-47-5
Multi CAS
Yes
Molecular Formula
C11H20N2O2
Molecular Weight
212.290000
Exact Mass
212.152478
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CNC2
InChI
InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKey
CSQBUSQTOWHXLW-BDAKNGLRSA-N
Synonyms
tert-butyl (1s,5r)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate MFCD22393973 (1R,5S)-tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate (1S,5R)-TERT-BUTYL 3,6-DIAZABICYCLO[3.2.1]OCTANE-6-CARBOXYLATE (1S,5R)-6-Boc-3,6-diazabicyclo[3.2.1]octane

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.7
TPSA
41.57

LogP / Solubility

WLOGP
1.22
MLOGP
1.07
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-3.15

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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