CAS 1507372-37-3 tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate molecular structure

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CAS RN: 1507372-37-3

tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate

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Product code: starshine_CAS1507372-37-3
Purity/Analytical Methods: >99.0%

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1507372-37-3 / tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate

Standard CAS: 1507372-37-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1507372-37-3

Multi CAS

Molecular Formula

C13H23NO3

Molecular Weight

241.330000

Exact Mass

241.167794

SMILES

CC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C13H23NO3/c1-10(15)13(5)6-8-14(9-7-13)11(16)17-12(2,3)4/h6-9H2,1-5H3

InChIKey

YBYYACQGRIOADW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.85

Rotatable bonds

H-bond acceptors

Molar refractivity

65.83

TPSA

46.61

LogP / Solubility

WLOGP

2.61

MLOGP

2.3

XLogP3

1.6

Consensus LogP

2.17

Log S (ESOL)

-2.92

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.43

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.52

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.34

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501