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CAS 177947-76-1 (R)-tert-butyl 3-(((Methylsulfonyl)oxy)Methyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 177947-76-1

(R)-tert-butyl 3-(((Methylsulfonyl)oxy)Methyl)pyrrolidine-1-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250618 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS177947-76-1
  • Purity/Analytical Methods: >99.0%
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177947-76-1 / tert-butyl (3R)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

Standard CAS: 177947-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177947-76-1
Multi CAS
No
Molecular Formula
C11H21NO5S
Molecular Weight
279.360000
Exact Mass
279.114044
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)COS(=O)(=O)C
InChI
InChI=1S/C11H21NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKey
XFRHYGNZDGDQST-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.91
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
66.71
TPSA
72.91

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
0.9
Consensus LogP
1.07
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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