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CAS 1215205-53-0 tert-Butyl 3-acetoxyazetidine-1-carboxylate molecular structure lightbox
CAS RN: 1215205-53-0

tert-Butyl 3-acetoxyazetidine-1-carboxylate

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  • Product code: LINB894899
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1215205-53-0 / tert-butyl 3-acetyloxyazetidine-1-carboxylate

Standard CAS: 1215205-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1215205-53-0
Multi CAS
No
Molecular Formula
C10H17NO4
Molecular Weight
215.250000
Exact Mass
215.115758
SMILES
CC(=O)OC1CN(C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C10H17NO4/c1-7(12)14-8-5-11(6-8)9(13)15-10(2,3)4/h8H,5-6H2,1-4H3
InChIKey
DNJUHDXBMYLVLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.36
TPSA
55.84

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
0.8
Consensus LogP
1
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

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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