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CAS 1392803-61-0 tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1392803-61-0

tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate

  • Product code: SSC-049719
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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 1392803-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1392803-61-0 / tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate

Standard CAS: 1392803-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392803-61-0
Multi CAS
No
Molecular Formula
C18H26N2O4
Molecular Weight
334.400000
Exact Mass
334.189257
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CC(=O)OC)NCC2=CC=CC=C2
InChI
InChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-12-18(13-20,10-15(21)23-4)19-11-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
InChIKey
FJILMDOJTBDEFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.45
TPSA
67.87

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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