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CAS 1449586-26-8 Rel-(2R,3R)-1-(tert-Butoxycarbonyl)-3-cyclohexylpyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1449586-26-8

Rel-(2R,3R)-1-(tert-Butoxycarbonyl)-3-cyclohexylpyrrolidine-2-carboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250327 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINR905479
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1449586-26-8 / (2R,3R)-3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 1449586-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449586-26-8
Multi CAS
No
Molecular Formula
C16H27NO4
Molecular Weight
297.390000
Exact Mass
297.194008
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H]1C(=O)O)C2CCCCC2
InChI
InChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-10-9-12(13(17)14(18)19)11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,18,19)/t12-,13-/m1/s1
InChIKey
BMRSNFIPEDVKTG-CHWSQXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.05
TPSA
66.84

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.9
Consensus LogP
3.36
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.21

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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