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CAS 1705585-22-3 ethyl2,2-dimethyl-5-oxopyrrolidine-3-carboxylate molecular structure lightbox
CAS RN: 1705585-22-3

ethyl2,2-dimethyl-5-oxopyrrolidine-3-carboxylate

  • Product code: SSC-075064
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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: 0.25g
  • 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 1705585-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1705585-22-3 / ethyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate

Standard CAS: 1705585-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1705585-22-3
Multi CAS
No
Molecular Formula
C9H15NO3
Molecular Weight
185.220000
Exact Mass
185.105193
SMILES
CCOC(=O)C1CC(=O)NC1(C)C
InChI
InChI=1S/C9H15NO3/c1-4-13-8(12)6-5-7(11)10-9(6,2)3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKey
RTJMCQIURDNLKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.96
TPSA
55.4

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
XLogP3
0.1
Consensus LogP
0.32
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
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)
-3.52

Drug-likeness / Medicinal Chemistry

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

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