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CAS 1105662-89-2 3-Azetidineacetic acid, 3-aMino-1-[(1,1-diMethylethoxy)carbonyl]-, Methyl ester molecular structure lightbox
CAS RN: 1105662-89-2

3-Azetidineacetic acid, 3-aMino-1-[(1,1-diMethylethoxy)carbonyl]-, Methyl ester

  • Product code: SSC-011594
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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 1105662-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1105662-89-2 / tert-butyl 3-amino-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate

tert-butyl 3-amino-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate | 3-Azetidineacetic acid, 3-amino-1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester | MFCD22418535

Standard CAS: 1105662-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105662-89-2
Multi CAS
No
Molecular Formula
C11H20N2O4
Molecular Weight
244.290000
Exact Mass
244.142307
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CC(=O)OC)N
InChI
InChI=1S/C11H20N2O4/c1-10(2,3)17-9(15)13-6-11(12,7-13)5-8(14)16-4/h5-7,12H2,1-4H3
InChIKey
MLPHRGDYELJGKS-UHFFFAOYSA-N
Synonyms
tert-butyl 3-amino-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate 3-Azetidineacetic acid, 3-amino-1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester MFCD22418535 tert-Butyl3-amino-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate 1-Boc-3-amino-3-(2-methoxy-2-oxoethyl)azetidine

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.36
TPSA
81.86

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
XLogP3
0.2
Consensus LogP
0.38
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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