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CAS 1105663-94-2 1-tert-butyl 3-ethyl 3-carbamoylazetidine-1,3-dicarboxylate molecular structure lightbox
CAS RN: 1105663-94-2

1-tert-butyl 3-ethyl 3-carbamoylazetidine-1,3-dicarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-011600
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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 1105663-94-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1105663-94-2 / 1-O-tert-butyl 3-O-ethyl 3-carbamoylazetidine-1,3-dicarboxylate

1-tert-butyl 3-ethyl 3-carbamoylazetidine-1,3-dicarboxylate | MFCD28401681 | 1-O-tert-butyl 3-O-ethyl 3-carbamoylazetidine-1,3-dicarboxylate

Standard CAS: 1105663-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105663-94-2
Multi CAS
No
Molecular Formula
C12H20N2O5
Molecular Weight
272.300000
Exact Mass
272.137222
SMILES
CCOC(=O)C1(CN(C1)C(=O)OC(C)(C)C)C(=O)N
InChI
InChI=1S/C12H20N2O5/c1-5-18-9(16)12(8(13)15)6-14(7-12)10(17)19-11(2,3)4/h5-7H2,1-4H3,(H2,13,15)
InChIKey
TYHWSMCZSPERFP-UHFFFAOYSA-N
Synonyms
1-tert-butyl 3-ethyl 3-carbamoylazetidine-1,3-dicarboxylate MFCD28401681 1-O-tert-butyl 3-O-ethyl 3-carbamoylazetidine-1,3-dicarboxylate SCHEMBL428115 TYHWSMCZSPERFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.07
TPSA
98.93

LogP / Solubility

WLOGP
0.27
MLOGP
0.25
Consensus LogP
0.17
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19

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
1.5

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