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CAS 2166232-54-6 tert-butyl (R)-2-ethynyl-2-methylpyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 2166232-54-6

tert-butyl (R)-2-ethynyl-2-methylpyrrolidine-1-carboxylate

  • Product code: SSC-103916
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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 2166232-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2166232-54-6 / tert-butyl (2R)-2-ethynyl-2-methylpyrrolidine-1-carboxylate

Standard CAS: 2166232-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2166232-54-6
Multi CAS
No
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
SMILES
C[C@@]1(CCCN1C(=O)OC(C)(C)C)C#C
InChI
InChI=1S/C12H19NO2/c1-6-12(5)8-7-9-13(12)10(14)15-11(2,3)4/h1H,7-9H2,2-5H3/t12-/m0/s1
InChIKey
VGYGPHXXICPONS-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.41
TPSA
29.54

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
1.9
Consensus LogP
2.14
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.29

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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