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CAS 191092-05-4 tert-butyl 3-((p-tolylsulfonyloxy)Methyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 191092-05-4

tert-butyl 3-((p-tolylsulfonyloxy)Methyl)piperidine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 0.5g / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS191092-05-4
  • Purity/Analytical Methods: >99.0%
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191092-05-4 / tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

Standard CAS: 191092-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191092-05-4
Multi CAS
No
Molecular Formula
C18H27NO5S
Molecular Weight
369.500000
Exact Mass
369.160994
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H27NO5S/c1-14-7-9-16(10-8-14)25(21,22)23-13-15-6-5-11-19(12-15)17(20)24-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3
InChIKey
GOCADJZGBKCYNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
94.85
TPSA
72.91

LogP / Solubility

WLOGP
3.35
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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