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CAS 1314419-66-3 (R)-N-Boc-3-(4-fluorophenoxy)pyrrolidine molecular structure lightbox
CAS RN: 1314419-66-3

(R)-N-Boc-3-(4-fluorophenoxy)pyrrolidine

  • Product code: SSC-038351
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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, 5g
  • 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 1314419-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1314419-66-3 / tert-butyl (3R)-3-(4-fluorophenoxy)pyrrolidine-1-carboxylate

Standard CAS: 1314419-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314419-66-3
Multi CAS
No
Molecular Formula
C15H20FNO3
Molecular Weight
281.320000
Exact Mass
281.142722
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)OC2=CC=C(C=C2)F
InChI
InChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17-9-8-13(10-17)19-12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKey
OCESHIJYWOFTKP-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.24
TPSA
38.77

LogP / Solubility

WLOGP
3.21
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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