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CAS 1268520-12-2 1-Acetyl-2-methyl-D-proline molecular structure lightbox
CAS RN: 1268520-12-2

1-Acetyl-2-methyl-D-proline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250102 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINA905231
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1268520-12-2 / (2R)-1-acetyl-2-methylpyrrolidine-2-carboxylic acid

Standard CAS: 1268520-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268520-12-2
Multi CAS
No
Molecular Formula
C8H13NO3
Molecular Weight
171.190000
Exact Mass
171.089543
SMILES
CC(=O)N1CCC[C@]1(C)C(=O)O
InChI
InChI=1S/C8H13NO3/c1-6(10)9-5-3-4-8(9,2)7(11)12/h3-5H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKey
VOSYPKQVDFIHEJ-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.66
TPSA
57.61

LogP / Solubility

WLOGP
0.47
MLOGP
0.41
Consensus LogP
0.29
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

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

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