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CAS 2750139-24-1 (1-(tert-Butoxycarbonyl)azetidin-3-yl)boronic acid molecular structure lightbox
CAS RN: 2750139-24-1

(1-(tert-Butoxycarbonyl)azetidin-3-yl)boronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 100mg / 1g Out of stock 8-10 business days Inquiry
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2750139-24-1 / [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]boronic acid

(1-tert-butoxycarbonylazetidin-3-yl)boronic acid | (1-(tert-Butoxycarbonyl)azetidin-3-yl)boronic acid | MFCD31705658

Standard CAS: 2750139-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2750139-24-1
Multi CAS
No
Molecular Formula
BC8H16NO4
Molecular Weight
201.030000
Exact Mass
201.117238
SMILES
B(C1CN(C1)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C8H16BNO4/c1-8(2,3)14-7(11)10-4-6(5-10)9(12)13/h6,12-13H,4-5H2,1-3H3
InChIKey
HJHDNJORHKZPTI-UHFFFAOYSA-N
Synonyms
(1-tert-butoxycarbonylazetidin-3-yl)boronic acid (1-(tert-Butoxycarbonyl)azetidin-3-yl)boronic acid MFCD31705658 {1-[(tert-butoxy)carbonyl]azetidin-3-yl}boronic acid 1-Boc-azetidine-3-boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.75
TPSA
70

LogP / Solubility

WLOGP
0.08
MLOGP
0.07
XLogP3
0.08
Consensus LogP
0.08
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
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)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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