CAS RN: 122742-14-7
1-Methyl-5-oxo-D-proline methyl ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS122742-14-7
- Purity/Analytical Methods: >99.0%
122742-14-7 / methyl (2R)-1-methyl-5-oxopyrrolidine-2-carboxylate
Basic Information
CAS
122742-14-7
Multi CAS
No
Molecular Formula
C7H11NO3
Molecular Weight
157.170000
Exact Mass
157.073893
SMILES
CN1[C@H](CCC1=O)C(=O)OC
InChI
InChI=1S/C7H11NO3/c1-8-5(7(10)11-2)3-4-6(8)9/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKey
ABAOXDQXQHQRFA-RXMQYKEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.81
TPSA
46.61
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.2
XLogP3
-0.3
Consensus LogP
-0.24
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very 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)
-3.83
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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