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CAS 2166275-79-0 tert-butyl (3R,5S)-3-amino-5-(trifluoromethyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 2166275-79-0

tert-butyl (3R,5S)-3-amino-5-(trifluoromethyl)piperidine-1-carboxylate

  • Product code: SSC-103923
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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 2166275-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2166275-79-0 / tert-butyl (3R,5S)-3-amino-5-(trifluoromethyl)piperidine-1-carboxylate

Standard CAS: 2166275-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2166275-79-0
Multi CAS
No
Molecular Formula
C11H19F3N2O2
Molecular Weight
268.280000
Exact Mass
268.139862
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H](C1)N)C(F)(F)F
InChI
InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-7(11(12,13)14)4-8(15)6-16/h7-8H,4-6,15H2,1-3H3/t7-,8+/m0/s1
InChIKey
MTUOZRYHCWOEFS-JGVFFNPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.94
TPSA
55.56

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.84

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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