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CAS 1260901-24-3 3-Aminomethyl-3-trifluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1260901-24-3

3-Aminomethyl-3-trifluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

  • Product code: SSC-032351
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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 1260901-24-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1260901-24-3 / tert-butyl 3-(aminomethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

Standard CAS: 1260901-24-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260901-24-3
Multi CAS
No
Molecular Formula
C11H19F3N2O2
Molecular Weight
268.280000
Exact Mass
268.139862
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(CN)C(F)(F)F
InChI
InChI=1S/C11H19F3N2O2/c1-9(2,3)18-8(17)16-5-4-10(6-15,7-16)11(12,13)14/h4-7,15H2,1-3H3
InChIKey
AHOVYALWYSSMRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.97
TPSA
55.56

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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