CAS RN: 1093214-64-2
1-(tert-butoxycarbonyl)-4-(ethoxycarbonyl)piperidine-4-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260116 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1093214-64-2
- Purity/Analytical Methods: >99.0%
1093214-64-2 / 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
1-(tert-butoxycarbonyl)-4-(ethoxycarbonyl)piperidine-4-carboxylic acid | 1-Boc-4,4-piperidinedicarboxylic acid ethyl ester | MFCD16875744
Basic Information
CAS
1093214-64-2
Multi CAS
Yes
Molecular Formula
C14H23NO6
Molecular Weight
301.340000
Exact Mass
301.152537
SMILES
CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C14H23NO6/c1-5-20-11(18)14(10(16)17)6-8-15(9-7-14)12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKey
XZDZTVFMBGHNPW-UHFFFAOYSA-N
Synonyms
1-(tert-butoxycarbonyl)-4-(ethoxycarbonyl)piperidine-4-carboxylic acid
1-Boc-4,4-piperidinedicarboxylic acid ethyl ester
MFCD16875744
1-tert-butoxycarbonyl-4-ethoxycarbonyl-piperidine-4-carboxylic acid
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.74
TPSA
93.14
LogP / Solubility
WLOGP
1.65
MLOGP
1.47
XLogP3
1.4
Consensus LogP
1.51
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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