(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	5211-23-4	MDL No. :	MFCD00134246
Formula :	C14H17NO4	Boiling Point :	-
Linear Structure Formula :	NC4H8C8H7O2CO2CH2	InChI Key :	BLQYEDXWEDWCNJ-LBPRGKRZSA-N
M.W :	263.29	Pubchem ID :	688168
Synonyms :	1,2-Pyrrolidinedicarboxylic acid, 2-methyl 1-(phenylmethyl) ester, (S)-;Methyl (S)-N-(benzyloxycarbonyl)prolinate	Chemical Name :	(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.71
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.03 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.778 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.432 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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

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