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CAS 149682-82-6 (S)-tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 149682-82-6

(S)-tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate

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Batchno.20260501 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS149682-82-6
  • Purity/Analytical Methods: >99.0%
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149682-82-6 / tert-butyl (2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate

Standard CAS: 149682-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149682-82-6
Multi CAS
No
Molecular Formula
C15H28BNO4
Molecular Weight
297.200000
Exact Mass
297.211139
SMILES
B1(OC(C(O1)(C)C)(C)C)[C@H]2CCCN2C(=O)OC(C)(C)C
InChI
InChI=1S/C15H28BNO4/c1-13(2,3)19-12(18)17-10-8-9-11(17)16-20-14(4,5)15(6,7)21-16/h11H,8-10H2,1-7H3/t11-/m1/s1
InChIKey
OLGNZLKFNXJLGC-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
82.04
TPSA
48

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
3.02
Consensus LogP
2.9
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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