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CAS 1224945-46-3 (R)-tert-butyl 2-(2-bromophenyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1224945-46-3

(R)-tert-butyl 2-(2-bromophenyl)pyrrolidine-1-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1224945-46-3
  • Purity/Analytical Methods: >99.0%
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1224945-46-3 / tert-butyl (2R)-2-(2-bromophenyl)pyrrolidine-1-carboxylate

Standard CAS: 1224945-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1224945-46-3
Multi CAS
No
Molecular Formula
C15H20BrNO2
Molecular Weight
326.230000
Exact Mass
325.067740
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]1C2=CC=CC=C2Br
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-10-6-9-13(17)11-7-4-5-8-12(11)16/h4-5,7-8,13H,6,9-10H2,1-3H3/t13-/m1/s1
InChIKey
RNZCQSVBUGGMJB-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
79.06
TPSA
29.54

LogP / Solubility

WLOGP
4.52
MLOGP
3.99
XLogP3
3.8
Consensus LogP
4.1
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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)
-1.5

Drug-likeness / Medicinal Chemistry

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

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