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CAS 1159825-42-9 tert-butyl 3-(4-bromophenoxy)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1159825-42-9

tert-butyl 3-(4-bromophenoxy)pyrrolidine-1-carboxylate

  • Product code: SSC-015915
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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 1159825-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1159825-42-9 / tert-butyl 3-(4-bromophenoxy)pyrrolidine-1-carboxylate

1-N-Boc-3-(4-Bromophenoxy)pyrrolidine | tert-butyl 3-(4-bromophenoxy)pyrrolidine-1-carboxylate | MFCD12068410

Standard CAS: 1159825-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159825-42-9
Multi CAS
No
Molecular Formula
C15H20BrNO3
Molecular Weight
342.230000
Exact Mass
341.062660
SMILES
CC(C)(C)OC(=O)N1CCC(C1)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H20BrNO3/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
InChIKey
GEXSUGHVUQJIHP-UHFFFAOYSA-N
Synonyms
1-N-Boc-3-(4-Bromophenoxy)pyrrolidine tert-butyl 3-(4-bromophenoxy)pyrrolidine-1-carboxylate MFCD12068410 C15H20BrNO3 1,1-Dimethylethyl 3-(4-bromophenoxy)-1-pyrrolidinecarboxylate

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
80.98
TPSA
38.77

LogP / Solubility

WLOGP
3.84
MLOGP
3.39
XLogP3
3.7
Consensus LogP
3.64
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

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

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