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CAS 2097944-52-8 2-((tert-butoxycarbonyl)amino)-2-(3,3-difluorocyclobutyl)acetic acid molecular structure lightbox
CAS RN: 2097944-52-8

2-((tert-butoxycarbonyl)amino)-2-(3,3-difluorocyclobutyl)acetic acid

  • Product code: SSC-099619
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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: 0.25g
  • 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 2097944-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

2097944-52-8 / 2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 2097944-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097944-52-8
Multi CAS
No
Molecular Formula
C11H17F2NO4
Molecular Weight
265.250000
Exact Mass
265.112564
SMILES
CC(C)(C)OC(=O)NC(C1CC(C1)(F)F)C(=O)O
InChI
InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-7(8(15)16)6-4-11(12,13)5-6/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
BEYXDNVWKXTSEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.46
TPSA
75.63

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.91

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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