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CAS 201228-21-9 trans-3-Pyrrolidinecarboxylic acid, 4-ethyl-1-(phenylmethyl)-, ethyl ester molecular structure lightbox
CAS RN: 201228-21-9

trans-3-Pyrrolidinecarboxylic acid, 4-ethyl-1-(phenylmethyl)-, ethyl ester

  • Product code: SSC-094934
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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 201228-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

201228-21-9 / ethyl (3R,4R)-1-benzyl-4-ethylpyrrolidine-3-carboxylate

Standard CAS: 201228-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201228-21-9
Multi CAS
No
Molecular Formula
C16H23NO2
Molecular Weight
261.360000
Exact Mass
261.172879
SMILES
CC[C@H]1CN(C[C@@H]1C(=O)OCC)CC2=CC=CC=C2
InChI
InChI=1S/C16H23NO2/c1-3-14-11-17(10-13-8-6-5-7-9-13)12-15(14)16(18)19-4-2/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKey
SSUNIEBHQGPUCV-GJZGRUSLSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
75.62
TPSA
29.54

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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