(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	203866-18-6	MDL No. :	MFCD07367993
Formula :	C11H18FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	METPQQHVRNLTRX-SFYZADRCSA-N
M.W :	247.26	Pubchem ID :	11806976
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 :	0.0
Molar Refractivity :	62.74
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.17 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.997 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	18.5 mg/ml ; 0.0748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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