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CAS 889955-52-6 3-(2-ETHOXYCARBONYL-ACETYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 889955-52-6

3-(2-ETHOXYCARBONYL-ACETYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-200771
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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 889955-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

889955-52-6 / tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

Standard CAS: 889955-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889955-52-6
Multi CAS
No
Molecular Formula
C14H23NO5
Molecular Weight
285.340000
Exact Mass
285.157623
InChI
InChI=1S/C14H23NO5/c1-5-19-12(17)8-11(16)10-6-7-15(9-10)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey
XJQOTLQCHLIYFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
72.17
TPSA
72.91

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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