(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid

Introduction

CAS No. :	203866-15-3	MDL No. :	MFCD03094917
Formula :	C10H15F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTMZYKCXBXPVPT-LURJTMIESA-N
M.W :	251.23	Pubchem ID :	22977458
Synonyms :		Chemical Name :	(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.5
TPSA :	66.84 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.98 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.703 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	30.1 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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

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