CAS RN: 1993317-42-2
cis-4-Trifluoromethyl-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester
- Product code: SSC-093874
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, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- 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.
1993317-42-2 / (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)piperidine-2-carboxylic acid
Basic Information
CAS
1993317-42-2
Multi CAS
No
Molecular Formula
C12H18F3NO4
Molecular Weight
297.270000
Exact Mass
297.118793
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C[C@@H]1C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(12(13,14)15)6-8(16)9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m0/s1
InChIKey
UNYZILUVCHUWBO-JGVFFNPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.14
TPSA
66.84
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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
2.5
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![CAS 1995067-59-8 N-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl) amino]carbonyl]-1-(1-methylethyl)-1H-Pyrazole-3-sulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1995067-59-8.gif)