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CAS 1105663-96-4 Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate molecular structure lightbox
CAS RN: 1105663-96-4

Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate

  • Product code: SSC-011601
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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 1105663-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1105663-96-4 / 1-O-tert-butyl 3-O-ethyl 3-cyanoazetidine-1,3-dicarboxylate

Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate | 1-tert-Butyl 3-ethyl 3-cyanoazetidine-1,3-dicarboxylate | MFCD17016129

Standard CAS: 1105663-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105663-96-4
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CCOC(=O)C1(CN(C1)C(=O)OC(C)(C)C)C#N
InChI
InChI=1S/C12H18N2O4/c1-5-17-9(15)12(6-13)7-14(8-12)10(16)18-11(2,3)4/h5,7-8H2,1-4H3
InChIKey
OZRWQLNFGSPWGB-UHFFFAOYSA-N
Synonyms
Ethyl 1-Boc-3-cyanoazetidine-3-carboxylate 1-tert-Butyl 3-ethyl 3-cyanoazetidine-1,3-dicarboxylate MFCD17016129 O1-tert-Butyl O3-ethyl 3-cyanoazetidine-1,3-dicarboxylate 1-O-tert-butyl 3-O-ethyl 3-cyanoazetidine-1,3-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
62.49
TPSA
79.63

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

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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