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CAS 2306270-08-4 1-(tert-butoxycarbonylamino)-3-(trifluoromethyl)cyclobutanecarboxylic acid molecular structure lightbox
CAS RN: 2306270-08-4

1-(tert-butoxycarbonylamino)-3-(trifluoromethyl)cyclobutanecarboxylic acid

  • Product code: SSC-112283
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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 2306270-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2306270-08-4 / 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)cyclobutane-1-carboxylic acid

Standard CAS: 2306270-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2306270-08-4
Multi CAS
No
Molecular Formula
C11H16F3NO4
Molecular Weight
283.240000
Exact Mass
283.103142
SMILES
CC(C)(C)OC(=O)NC1(CC(C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H16F3NO4/c1-9(2,3)19-8(18)15-10(7(16)17)4-6(5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
FBPITRHRQFTXRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.52
TPSA
75.63

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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