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CAS 1284966-16-0 Benzyl 3-((tert-butoxycarbonyl)(methyl)amino)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1284966-16-0

Benzyl 3-((tert-butoxycarbonyl)(methyl)amino)piperidine-1-carboxylate

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  • Product code: starshine_CAS1284966-16-0
  • Purity/Analytical Methods: >99.0%
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1284966-16-0 / benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

Standard CAS: 1284966-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1284966-16-0
Multi CAS
No
Molecular Formula
C19H28N2O4
Molecular Weight
348.400000
Exact Mass
348.204907
SMILES
CC(C)(C)OC(=O)N(C)C1CCCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H28N2O4/c1-19(2,3)25-17(22)20(4)16-11-8-12-21(13-16)18(23)24-14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3
InChIKey
AWSLVKRHDKOLLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
95.22
TPSA
59.08

LogP / Solubility

WLOGP
3.65
MLOGP
3.23
XLogP3
3.1
Consensus LogP
3.33
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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