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CAS 204913-00-8 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-oxo-, 1,1-dimethylethyl ester, (1S)- molecular structure lightbox
CAS RN: 204913-00-8

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-oxo-, 1,1-dimethylethyl ester, (1S)-

  • Product code: SSC-096413
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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 204913-00-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

204913-00-8 / tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

Standard CAS: 204913-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204913-00-8
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)C1=O
InChI
InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKey
JGKYCLQDFDRUQJ-SFYZADRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.21
TPSA
46.61

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.64

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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