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CAS 1052713-78-6 tert-butyl 3-hydroxy-3-(trifluoroMethyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1052713-78-6

tert-butyl 3-hydroxy-3-(trifluoroMethyl)piperidine-1-carboxylate

  • Product code: SSC-007024
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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: ＞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 1052713-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1052713-78-6 / tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate | MFCD16990770 | SCHEMBL2593157

Standard CAS: 1052713-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052713-78-6
Multi CAS
No
Molecular Formula
C11H18F3NO3
Molecular Weight
269.260000
Exact Mass
269.123878
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(C(F)(F)F)O
InChI
InChI=1S/C11H18F3NO3/c1-9(2,3)18-8(16)15-6-4-5-10(17,7-15)11(12,13)14/h17H,4-7H2,1-3H3
InChIKey
QYOHWKPQQOXOFE-UHFFFAOYSA-N
Synonyms
tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate MFCD16990770 SCHEMBL2593157 CSB71378 tert-butyl 3-(trifluoromethyl)-3-hydroxypiperidine-1-carboxylate

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
58.05
TPSA
49.77

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.08
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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