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CAS 1781068-71-0 TERT-BUTYL (1-CYCLOBUTYL-2-OXOETHYL)CARBAMATE molecular structure lightbox
CAS RN: 1781068-71-0

TERT-BUTYL (1-CYCLOBUTYL-2-OXOETHYL)CARBAMATE

  • Product code: SSC-078298
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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 1781068-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1781068-71-0 / tert-butyl N-(1-cyclobutyl-2-oxoethyl)carbamate

Standard CAS: 1781068-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1781068-71-0
Multi CAS
No
Molecular Formula
C11H19NO3
Molecular Weight
213.270000
Exact Mass
213.136493
SMILES
CC(C)(C)OC(=O)NC(C=O)C1CCC1
InChI
InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-9(7-13)8-5-4-6-8/h7-9H,4-6H2,1-3H3,(H,12,14)
InChIKey
LPXIUIAFGDAAEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.56
TPSA
55.4

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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