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CAS 1217850-83-3 (R)-3-(Pyridin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1217850-83-3

(R)-3-(Pyridin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217850-83-3
  • Purity/Analytical Methods: >99.0%
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1217850-83-3 / tert-butyl (3R)-3-pyridin-2-ylsulfanylpyrrolidine-1-carboxylate

Standard CAS: 1217850-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217850-83-3
Multi CAS
No
Molecular Formula
C14H20N2O2S
Molecular Weight
280.390000
Exact Mass
280.124549
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)SC2=CC=CC=N2
InChI
InChI=1S/C14H20N2O2S/c1-14(2,3)18-13(17)16-9-7-11(10-16)19-12-6-4-5-8-15-12/h4-6,8,11H,7,9-10H2,1-3H3/t11-/m1/s1
InChIKey
DTBLJARRVUJNIE-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
76.31
TPSA
42.43

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
2.8
Consensus LogP
2.93
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

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

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