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CAS 1186688-52-7 tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1186688-52-7

tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate

  • Product code: SSC-018600
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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 1186688-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1186688-52-7 / tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate | MFCD18072969 | tert-butyl4,4-difluoro-3-hydroxypiperidine-1-carboxylate-B28607

Standard CAS: 1186688-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186688-52-7
Multi CAS
No
Molecular Formula
C10H17F2NO3
Molecular Weight
237.240000
Exact Mass
237.117650
SMILES
CC(C)(C)OC(=O)N1CCC(C(C1)O)(F)F
InChI
InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-5-4-10(11,12)7(14)6-13/h7,14H,4-6H2,1-3H3
InChIKey
WMSNGRGUQYKMEF-UHFFFAOYSA-N
Synonyms
tert-butyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate MFCD18072969 tert-butyl4,4-difluoro-3-hydroxypiperidine-1-carboxylate-B28607 tert-butyl 4,4-difluoro-3-hydroxy-piperidine-1-carboxylate SCHEMBL961345

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.38
TPSA
49.77

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.3
Consensus LogP
1.45
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

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