![CAS 1073355-04-0 3-[3-(ETHOXYCARBONYL)PIPERIDINE-1-CARBONYL]BENZENEBORONIC ACID PINACOL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1073355-04-0.gif)
CAS RN: 1073355-04-0
3-[3-(ETHOXYCARBONYL)PIPERIDINE-1-CARBONYL]BENZENEBORONIC ACID PINACOL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250419 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1073355-04-0
- Purity/Analytical Methods: >99.0%
1073355-04-0 / ethyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
Ethyl 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperidine-3-carboxylate | 3-[3-(Ethoxycarbonyl)piperidine-1-carbonyl]phenylboronic acid pinacol ester | MFCD09266178
Basic Information
CAS
1073355-04-0
Multi CAS
Yes
Molecular Formula
C21H30BNO5
Molecular Weight
387.300000
Exact Mass
387.221703
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N3CCCC(C3)C(=O)OCC
InChI
InChI=1S/C21H30BNO5/c1-6-26-19(25)16-10-8-12-23(14-16)18(24)15-9-7-11-17(13-15)22-27-20(2,3)21(4,5)28-22/h7,9,11,13,16H,6,8,10,12,14H2,1-5H3
InChIKey
NLVFARDMEGKIKR-UHFFFAOYSA-N
Synonyms
Ethyl 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperidine-3-carboxylate
3-[3-(Ethoxycarbonyl)piperidine-1-carbonyl]phenylboronic acid pinacol ester
MFCD09266178
ethyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
3-[3-(ETHOXYCARBONYL)PIPERIDINE-1-CARBONYL]BENZENEBORONIC ACID PINACOL ESTER
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
107.42
TPSA
65.07
LogP / Solubility
WLOGP
2.4
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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