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CAS 1354006-95-3 “(R)-3-(3-Nitro-pyridin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester” molecular structure lightbox
CAS RN: 1354006-95-3

“(R)-3-(3-Nitro-pyridin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260628 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354006-95-3
  • Purity/Analytical Methods: >99.0%
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1354006-95-3 / tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate

Standard CAS: 1354006-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354006-95-3
Multi CAS
No
Molecular Formula
C14H19N3O4S
Molecular Weight
325.390000
Exact Mass
325.109627
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)SC2=C(C=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C14H19N3O4S/c1-14(2,3)21-13(18)16-8-6-10(9-16)22-12-11(17(19)20)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3/t10-/m1/s1
InChIKey
SRAPSCLBDMIDGH-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
82.96
TPSA
85.57

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
2.6
Consensus LogP
2.81
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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