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CAS 180854-45-9 (2S,4R)-Ethyl 1-Boc-4-hydroxypiperidine-2-carboxylate molecular structure lightbox
CAS RN: 180854-45-9

(2S,4R)-Ethyl 1-Boc-4-hydroxypiperidine-2-carboxylate

  • Product code: SSC-082154
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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 180854-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

180854-45-9 / 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate

Standard CAS: 180854-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180854-45-9
Multi CAS
No
Molecular Formula
C13H23NO5
Molecular Weight
273.330000
Exact Mass
273.157623
SMILES
CCOC(=O)[C@@H]1C[C@@H](CCN1C(=O)OC(C)(C)C)O
InChI
InChI=1S/C13H23NO5/c1-5-18-11(16)10-8-9(15)6-7-14(10)12(17)19-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKey
ZGUGBQXPZDHWHV-ZJUUUORDSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.6
TPSA
76.07

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

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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