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CAS 185246-66-6 METHYL-R-N-(METHOXY CARBONYL)-PROLINE ESTER molecular structure lightbox
CAS RN: 185246-66-6

METHYL-R-N-(METHOXY CARBONYL)-PROLINE ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS185246-66-6
  • Purity/Analytical Methods: >99.0%
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185246-66-6 / 1-O-ethyl 2-O-methyl (2R)-pyrrolidine-1,2-dicarboxylate

Standard CAS: 185246-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185246-66-6
Multi CAS
No
Molecular Formula
C9H15NO4
Molecular Weight
201.220000
Exact Mass
201.100108
SMILES
CCOC(=O)N1CCC[C@@H]1C(=O)OC
InChI
InChI=1S/C9H15NO4/c1-3-14-9(12)10-6-4-5-7(10)8(11)13-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKey
YCWGTZNCRJOYQK-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.77
TPSA
55.84

LogP / Solubility

WLOGP
0.78
MLOGP
0.69
XLogP3
0.9
Consensus LogP
0.79
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.39

Drug-likeness / Medicinal Chemistry

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

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