(S)-1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate

Introduction

CAS No. :	313706-15-9	MDL No. :	MFCD09838822
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIWFYAVKYUQMRE-QMMMGPOBSA-N
M.W :	229.27	Pubchem ID :	1514347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.68
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.44 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	3.13 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	19.1 mg/ml ; 0.0834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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