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CAS 174311-02-5 (R)-N-BOC-2-PHENYLPYRROLIDINE molecular structure lightbox
CAS RN: 174311-02-5

(R)-N-BOC-2-PHENYLPYRROLIDINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS174311-02-5
  • Purity/Analytical Methods: >99.0%
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174311-02-5 / tert-butyl (2R)-2-phenylpyrrolidine-1-carboxylate

Standard CAS: 174311-02-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174311-02-5
Multi CAS
No
Molecular Formula
C15H21NO2
Molecular Weight
247.330000
Exact Mass
247.157229
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]1C2=CC=CC=C2
InChI
InChI=1S/C15H21NO2/c1-15(2,3)18-14(17)16-11-7-10-13(16)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/t13-/m1/s1
InChIKey
NRRWLVIUZOVWTI-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.36
TPSA
29.54

LogP / Solubility

WLOGP
3.76
MLOGP
3.31
XLogP3
3.1
Consensus LogP
3.39
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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