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CAS 1219953-60-2 (2S,5S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1219953-60-2

(2S,5S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1219953-60-2
  • Purity/Analytical Methods: >99.0%
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1219953-60-2 / (2S,5S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

Standard CAS: 1219953-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219953-60-2
Multi CAS
No
Molecular Formula
C26H23NO4
Molecular Weight
413.500000
Exact Mass
413.162708
SMILES
C1C[C@H](N([C@@H]1C2=CC=CC=C2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C26H23NO4/c28-25(29)24-15-14-23(17-8-2-1-3-9-17)27(24)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16H2,(H,28,29)/t23-,24-/m0/s1
InChIKey
JEEBFSSXASHKSF-ZEQRLZLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
116.75
TPSA
66.84

LogP / Solubility

WLOGP
5.23
MLOGP
4.62
XLogP3
4.9
Consensus LogP
4.92
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
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)
-1.53

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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