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CAS 1010814-94-4 3-PIPERIDINEACETIC ACID, 1-[(1,1-DIMETHYLETHOXY)CARBONYL]-4-OXO-, 1,1-DIMETHYLETHYL ESTER molecular structure lightbox
CAS RN: 1010814-94-4

3-PIPERIDINEACETIC ACID, 1-[(1,1-DIMETHYLETHOXY)CARBONYL]-4-OXO-, 1,1-DIMETHYLETHYL ESTER

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  • Product code: starshine_CAS1010814-94-4
  • Purity/Analytical Methods: >99.0%
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1010814-94-4 / tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate

tert-Butyl 3-(2-(tert-butoxy)-2-oxoethyl)-4-oxopiperidine-1-carboxylate | RefChem:892845 | 888-535-3

Standard CAS: 1010814-94-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1010814-94-4
Multi CAS
No
Molecular Formula
C16H27NO5
Molecular Weight
313.390000
Exact Mass
313.188923
SMILES
CC(C)(C)OC(=O)CC1CN(CCC1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H27NO5/c1-15(2,3)21-13(19)9-11-10-17(8-7-12(11)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3
InChIKey
ALIVCUSTZCGWKQ-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-(2-(tert-butoxy)-2-oxoethyl)-4-oxopiperidine-1-carboxylate RefChem:892845 888-535-3 MFCD11111810 3-Piperidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-4-oxo-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.81
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
81.38
TPSA
72.91

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
1.4
Consensus LogP
2.06
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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