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CAS 1013028-26-6 3-tert-Butyl 4-Methyl (4R,5S)-2,2,5-Trimethyloxazolidine-3,4-dicarboxylate molecular structure lightbox
CAS RN: 1013028-26-6

3-tert-Butyl 4-Methyl (4R,5S)-2,2,5-Trimethyloxazolidine-3,4-dicarboxylate

  • Product code: SSC-002153
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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 1013028-26-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1013028-26-6 / 3-O-tert-butyl 4-O-methyl (4R,5S)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4S,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate | (4S,5R)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate | (4R,5S)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate

Standard CAS: 1013028-26-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1013028-26-6
Multi CAS
Yes
Molecular Formula
C13H23NO5
Molecular Weight
273.330000
Exact Mass
273.157623
SMILES
C[C@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C13H23NO5/c1-8-9(10(15)17-7)14(13(5,6)18-8)11(16)19-12(2,3)4/h8-9H,1-7H3/t8-,9+/m0/s1
InChIKey
FRSJJRXFHYGDSO-DTWKUNHWSA-N
Synonyms
3-O-tert-butyl 4-O-methyl (4S,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate (4S,5R)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate (4R,5S)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate SCHEMBL3735325 AT39240

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
68.5
TPSA
65.07

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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