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CAS 2061980-39-8 Benzyl 3-acetoxyazetidine-1-carboxylate molecular structure lightbox
CAS RN: 2061980-39-8

Benzyl 3-acetoxyazetidine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 25g Out of stock 5-7 business days Inquiry
  • Product code: LINB899126
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2061980-39-8 / benzyl 3-acetyloxyazetidine-1-carboxylate

Standard CAS: 2061980-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2061980-39-8
Multi CAS
No
Molecular Formula
C13H15NO4
Molecular Weight
249.260000
Exact Mass
249.100108
SMILES
CC(=O)OC1CN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO4/c1-10(15)18-12-7-14(8-12)13(16)17-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKey
ZOAMLCLZBWOROZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.75
TPSA
55.84

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.4
Consensus LogP
1.45
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-3.13

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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