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CAS 1227911-34-3 1,3-Piperidinedicarboxylic acid, 6-Methyl-, 3-Methyl 1-(phenylMethyl) ester, (3R,6S)-rel- molecular structure lightbox
CAS RN: 1227911-34-3

1,3-Piperidinedicarboxylic acid, 6-Methyl-, 3-Methyl 1-(phenylMethyl) ester, (3R,6S)-rel-

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  • Product code: starshine_CAS1227911-34-3
  • Purity/Analytical Methods: >99.0%
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1227911-34-3 / 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate

Standard CAS: 1227911-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227911-34-3
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
C[C@H]1CC[C@H](CN1C(=O)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H21NO4/c1-12-8-9-14(15(18)20-2)10-17(12)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14+/m0/s1
InChIKey
IJRRKWFHSQQJIY-GXTWGEPZSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
77.54
TPSA
55.84

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.43
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.65

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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