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CAS 212650-48-1 2-(2-Carboxy-Ethyl)-Pyrrolidine-1-Carboxylic Acid Tert-Butyl Ester molecular structure lightbox
CAS RN: 212650-48-1

2-(2-Carboxy-Ethyl)-Pyrrolidine-1-Carboxylic Acid Tert-Butyl Ester

  • Product code: SSC-101594
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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 212650-48-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

212650-48-1 / 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

Standard CAS: 212650-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212650-48-1
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC(C)(C)OC(=O)N1CCCC1CCC(=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
YERVFXLPVTWCHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.83
TPSA
66.84

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
1.5
Consensus LogP
1.91
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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