CAS RN: 1616373-52-4
tert-butyl (2R,5S)-5-hydroxy-2-methylpiperidine-1-carboxylate
- Product code: SSC-069248
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1616373-52-4 / tert-butyl (2R,5S)-5-hydroxy-2-methylpiperidine-1-carboxylate
Basic Information
CAS
1616373-52-4
Multi CAS
No
Molecular Formula
C11H21NO3
Molecular Weight
215.290000
Exact Mass
215.152144
SMILES
C[C@@H]1CC[C@@H](CN1C(=O)OC(C)(C)C)O
InChI
InChI=1S/C11H21NO3/c1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKey
MHIXYMAYESKVIK-BDAKNGLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.64
TPSA
49.77
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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