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CAS 2101206-65-7 tert-butyl Trans-3-((tert-butoxycarbonyl)oxy)-4-fluoropiperidine-1-carboxylate racemate molecular structure lightbox
CAS RN: 2101206-65-7

tert-butyl Trans-3-((tert-butoxycarbonyl)oxy)-4-fluoropiperidine-1-carboxylate racemate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2101206-65-7
  • Purity/Analytical Methods: >99.0%
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2101206-65-7 / tert-butyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidine-1-carboxylate

Standard CAS: 2101206-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101206-65-7
Multi CAS
No
Molecular Formula
C15H26FNO5
Molecular Weight
319.370000
Exact Mass
319.179501
SMILES
CC(C)(C)OC(=O)N1CC[C@H]([C@@H](C1)OC(=O)OC(C)(C)C)F
InChI
InChI=1S/C15H26FNO5/c1-14(2,3)21-12(18)17-8-7-10(16)11(9-17)20-13(19)22-15(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m1/s1
InChIKey
RLKUBAPNXUHMBK-GHMZBOCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
78.43
TPSA
65.07

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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