122709-21-1 (S)-tert-Butyl 4-(methoxy(methyl)carbamoyl)-2,2-dimethyloxazolidine-3-carboxylate

Introduction

CAS No. :	122709-21-1	MDL No. :	MFCD09878777
Formula :	C13H24N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USINQMZZDNKSQW-VIFPVBQESA-N
M.W :	288.34	Pubchem ID :	14961355
Synonyms :		Chemical Name :	(S)-tert-Butyl 4-(methoxy(methyl)carbamoyl)-2,2-dimethyloxazolidine-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.32
TPSA :	68.31 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.63 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	2.37 mg/ml ; 0.00821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	27.9 mg/ml ; 0.0968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.83

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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