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CAS 40350-83-2 4-Benzyloxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester molecular structure lightbox
CAS RN: 40350-83-2

4-Benzyloxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester

  • Product code: SSC-148480
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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 40350-83-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

40350-83-2 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

Standard CAS: 40350-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40350-83-2
Multi CAS
No
Molecular Formula
C17H23NO5
Molecular Weight
321.400000
Exact Mass
321.157623
InChI
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
InChIKey
DGIGGVANZFKXLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84
TPSA
76.07

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.3
Consensus LogP
2.44
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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