(2S,4S)-1-Benzyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylate hydrochloride

Introduction

CAS No. :	1515919-15-9	MDL No. :	MFCD06804628
Formula :	C14H19ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLLRSJJKBDFSMT-FXMYHANSSA-N
M.W :	314.76	Pubchem ID :	17998819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.39
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.731 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.344 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	2.03 mg/ml ; 0.00644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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