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CAS 2173052-28-1 tert-butyl trans-3-(hydroxymethyl)-4-(p-tolyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 2173052-28-1

tert-butyl trans-3-(hydroxymethyl)-4-(p-tolyl)pyrrolidine-1-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2173052-28-1
  • Purity/Analytical Methods: >99.0%
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2173052-28-1 / tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(4-methylphenyl)pyrrolidine-1-carboxylate

Standard CAS: 2173052-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173052-28-1
Multi CAS
No
Molecular Formula
C17H25NO3
Molecular Weight
291.400000
Exact Mass
291.183444
SMILES
CC1=CC=C(C=C1)[C@@H]2CN(C[C@H]2CO)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H25NO3/c1-12-5-7-13(8-6-12)15-10-18(9-14(15)11-19)16(20)21-17(2,3)4/h5-8,14-15,19H,9-11H2,1-4H3/t14-,15-/m0/s1
InChIKey
RPFOVEPSPBKSTC-GJZGRUSLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.3
TPSA
49.77

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
2.6
Consensus LogP
2.71
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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