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CAS 1246442-45-4 1-(tert-butyl) 3-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate molecular structure lightbox
CAS RN: 1246442-45-4

1-(tert-butyl) 3-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250420 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-028654
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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: ＞97%
  • 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 1246442-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

1246442-45-4 / 1-O-tert-butyl 3-O-methyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate

Standard CAS: 1246442-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246442-45-4
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H](C1)O)C(=O)OC
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13/h8-9,14H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKey
DFZMPKMSTNKZKL-DTWKUNHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.94
TPSA
76.07

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
0.5
Consensus LogP
0.66
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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