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CAS 2086689-87-2 tert-Butyl 2-(2-Ethynyl-2-methyl-1-pyrrolidinyl)acetate molecular structure lightbox
CAS RN: 2086689-87-2

tert-Butyl 2-(2-Ethynyl-2-methyl-1-pyrrolidinyl)acetate

  • Product code: SSC-098058
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2086689-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

2086689-87-2 / tert-butyl 2-(2-ethynyl-2-methylpyrrolidin-1-yl)acetate

Standard CAS: 2086689-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086689-87-2
Multi CAS
No
Molecular Formula
C13H21NO2
Molecular Weight
223.310000
Exact Mass
223.157229
SMILES
CC1(CCCN1CC(=O)OC(C)(C)C)C#C
InChI
InChI=1S/C13H21NO2/c1-6-13(5)8-7-9-14(13)10-11(15)16-12(2,3)4/h1H,7-10H2,2-5H3
InChIKey
IOVIFYGNRCQCJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.89
TPSA
29.54

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.79

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
2

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