(2S,4R)-1-tert-Butyl 2-ethyl 4-aminopyrrolidine-1,2-dicarboxylate hydrochloride

Introduction

CAS No. :	2187426-87-3	MDL No. :	MFCD28411204
Formula :	C12H23ClN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXNJZPMLIFHXRE-RJUBDTSPSA-N
M.W :	294.78	Pubchem ID :	127263992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.16
TPSA :	81.86 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.82 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.45 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	38.0 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.55

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

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