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CAS 1416323-06-2 (3-tert-Butoxycarbonylamino-oxetan-3-yl)acetic acid ethyl ester molecular structure lightbox
CAS RN: 1416323-06-2

(3-tert-Butoxycarbonylamino-oxetan-3-yl)acetic acid ethyl ester

  • Product code: SSC-052024
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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: ＞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 1416323-06-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1416323-06-2 / ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]acetate

Standard CAS: 1416323-06-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416323-06-2
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CCOC(=O)CC1(COC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO5/c1-5-17-9(14)6-12(7-16-8-12)13-10(15)18-11(2,3)4/h5-8H2,1-4H3,(H,13,15)
InChIKey
KYCWFWTXLRJFMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.17
TPSA
73.86

LogP / Solubility

WLOGP
1.23
MLOGP
1.09
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

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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