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CAS 13515-74-7 (2S)-1-Triphenylmethyl-2-pyrrolidinecarboxylic acid methyl ester molecular structure lightbox
CAS RN: 13515-74-7

(2S)-1-Triphenylmethyl-2-pyrrolidinecarboxylic acid methyl ester

  • Product code: SSC-043101
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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 13515-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13515-74-7 / methyl (2S)-1-tritylpyrrolidine-2-carboxylate

Standard CAS: 13515-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13515-74-7
Multi CAS
No
Molecular Formula
C25H25NO2
Molecular Weight
371.500000
Exact Mass
371.188529
SMILES
COC(=O)[C@@H]1CCCN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H25NO2/c1-28-24(27)23-18-11-19-26(23)25(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17,23H,11,18-19H2,1H3
InChIKey
SMHHEOSHYIDWJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
110.95
TPSA
29.54

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
5.4
Consensus LogP
4.7
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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