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CAS 2365173-49-3 1-Pyrrolidinecarboxylic acid, 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene]-, 1,1-dimethylethyl ester, (3E)- molecular structure lightbox
CAS RN: 2365173-49-3

1-Pyrrolidinecarboxylic acid, 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene]-, 1,1-dimethylethyl ester, (3E)-

  • Product code: SSC-115106
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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 2365173-49-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2365173-49-3 / tert-butyl (3E)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine-1-carboxylate

Standard CAS: 2365173-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2365173-49-3
Multi CAS
No
Molecular Formula
C16H28BNO4
Molecular Weight
309.200000
Exact Mass
309.211139
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/2\CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-9-8-12(11-18)10-17-21-15(4,5)16(6,7)22-17/h10H,8-9,11H2,1-7H3/b12-10+
InChIKey
CPKMTYPRYKIRQC-ZRDIBKRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.81
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
86.59
TPSA
48

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
3.19
Consensus LogP
3.06
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

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
2.5

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