1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid

Introduction

CAS No. :	160401-16-1	MDL No. :	MFCD02308236
Formula :	C10H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	229.23	Pubchem ID :	-
Synonyms :		Chemical Name :	1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.56
TPSA :	83.91 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	9.8 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.72 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	125.0 mg/ml ; 0.543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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