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CAS 1148044-27-2 1-tert-butyl 2-Methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate molecular structure lightbox
CAS RN: 1148044-27-2

1-tert-butyl 2-Methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate

  • Product code: SSC-014532
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1148044-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Shanghai Inquiry

1148044-27-2 / 1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate

1-tert-Butyl 2-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate | 1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate | DTXSID30743630

Standard CAS: 1148044-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1148044-27-2
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
CC(C)(C)OC(=O)N1CCC1(CC=O)C(=O)OC
InChI
InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-7-5-12(13,6-8-14)9(15)17-4/h8H,5-7H2,1-4H3
InChIKey
UJABNRTXRMMUMS-UHFFFAOYSA-N
Synonyms
1-tert-Butyl 2-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate 1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate DTXSID30743630 1-tert-Butyl2-methyl2-(2-oxoethyl)azetidine-1,2-dicarboxylate SB51723

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
62.99
TPSA
72.91

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
0.5
Consensus LogP
0.88
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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