1-tert-Butyl 3-methyl 3-hydroxypyrrolidine-1,3-dicarboxylate

Introduction

CAS No. :	942190-61-6	MDL No. :	MFCD12400943
Formula :	C11H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALAIMDFVDAWVMO-UHFFFAOYSA-N
M.W :	245.27	Pubchem ID :	42609292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.88
TPSA :	76.07 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	14.0 mg/ml ; 0.0569 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	7.73 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	46.5 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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