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CAS 2138388-57-3 rac-(2R,3S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-2-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid, cis molecular structure lightbox
CAS RN: 2138388-57-3

rac-(2R,3S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-2-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid, cis

  • Product code: SSC-102472
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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: 0.1g
  • 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 2138388-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

2138388-57-3 / (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

Standard CAS: 2138388-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2138388-57-3
Multi CAS
No
Molecular Formula
C27H25NO5
Molecular Weight
443.500000
Exact Mass
443.173273
SMILES
COC1=CC=CC(=C1)[C@@H]2[C@@H](CCN2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C27H25NO5/c1-32-18-8-6-7-17(15-18)25-23(26(29)30)13-14-28(25)27(31)33-16-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-12,15,23-25H,13-14,16H2,1H3,(H,29,30)/t23-,25-/m1/s1
InChIKey
XZWCELPTLYPFNZ-ILBGXUMGSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
123.25
TPSA
76.07

LogP / Solubility

WLOGP
5.09
MLOGP
4.51
XLogP3
4.4
Consensus LogP
4.67
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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