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CAS 1354752-72-9 (R)-FMoc-3-benzyl-piperidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1354752-72-9

(R)-FMoc-3-benzyl-piperidine-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260310 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1354752-72-9
  • Purity/Analytical Methods: >99.0%
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1354752-72-9 / (3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid

Standard CAS: 1354752-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354752-72-9
Multi CAS
No
Molecular Formula
C28H27NO4
Molecular Weight
441.500000
Exact Mass
441.194008
SMILES
C1C[C@](CN(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)(CC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C28H27NO4/c30-26(31)28(17-20-9-2-1-3-10-20)15-8-16-29(19-28)27(32)33-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h1-7,9-14,25H,8,15-19H2,(H,30,31)/t28-/m1/s1
InChIKey
MPPGEVRAOIMFQJ-MUUNZHRXSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
126.09
TPSA
66.84

LogP / Solubility

WLOGP
5.35
MLOGP
4.73
XLogP3
5
Consensus LogP
5.03
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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