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CAS 1272757-65-9 Racemic-(1S,3S,4R,5R)-2-Tert-Butyl 3-Ethyl 5-Amino-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate molecular structure lightbox
CAS RN: 1272757-65-9

Racemic-(1S,3S,4R,5R)-2-Tert-Butyl 3-Ethyl 5-Amino-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate

  • Product code: SSC-034817
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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
  • 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 1272757-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1272757-65-9 / 2-O-tert-butyl 3-O-ethyl (3S,5R)-5-amino-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

Standard CAS: 1272757-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272757-65-9
Multi CAS
No
Molecular Formula
C14H24N2O4
Molecular Weight
284.350000
Exact Mass
284.173607
SMILES
CCOC(=O)[C@@H]1C2CC(N1C(=O)OC(C)(C)C)C[C@H]2N
InChI
InChI=1S/C14H24N2O4/c1-5-19-12(17)11-9-6-8(7-10(9)15)16(11)13(18)20-14(2,3)4/h8-11H,5-7,15H2,1-4H3/t8?,9?,10-,11+/m1/s1
InChIKey
LXCIMGVQERDOBN-LXKPXOPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.98
TPSA
81.86

LogP / Solubility

WLOGP
1.27
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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