(S)-1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate

Introduction

CAS No. :	756486-14-3	MDL No. :	MFCD12547027
Formula :	C12H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROHLQPZIUYTLGR-VIFPVBQESA-N
M.W :	257.28	Pubchem ID :	45790825
Synonyms :		Chemical Name :	(S)-1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.69
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	9.5 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	6.14 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	14.7 mg/ml ; 0.0571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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