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CAS 1227911-35-4 3-Piperidinecarboxylic acid, 6-Methyl-, Methyl ester, (3S,6R)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) molecular structure lightbox
CAS RN: 1227911-35-4

3-Piperidinecarboxylic acid, 6-Methyl-, Methyl ester, (3S,6R)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1227911-35-4
  • Purity/Analytical Methods: >99.0%
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1227911-35-4 / (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S,6R)-6-methylpiperidine-3-carboxylate

Standard CAS: 1227911-35-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227911-35-4
Multi CAS
No
Molecular Formula
C12H21NO8
Molecular Weight
307.300000
Exact Mass
307.126717
SMILES
C[C@@H]1CC[C@@H](CN1)C(=O)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C8H15NO2.C4H6O6/c1-6-3-4-7(5-9-6)8(10)11-2;5-1(3(7)8)2(6)4(9)10/h6-7,9H,3-5H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,7+;1-,2-/m11/s1
InChIKey
YLXOMGUERJJTAW-SIDHLQFJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
69.49
TPSA
153.39

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.37
XLogP3
-1.58
Consensus LogP
-1.51
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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