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CAS 132622-80-1 (2R,4S)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 132622-80-1

(2R,4S)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid

  • Product code: SSC-039425
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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 132622-80-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

132622-80-1 / (2R,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 132622-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132622-80-1
Multi CAS
No
Molecular Formula
C11H16N2O4
Molecular Weight
240.260000
Exact Mass
240.111007
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@@H]1C(=O)O)C#N
InChI
InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)13-6-7(5-12)4-8(13)9(14)15/h7-8H,4,6H2,1-3H3,(H,14,15)/t7-,8-/m1/s1
InChIKey
MIVXQYMYEMUMKK-HTQZYQBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.08
TPSA
90.63

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
0.6
Consensus LogP
0.97
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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