1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid

Introduction

CAS No. :	876317-19-0	MDL No. :	MFCD02668169
Formula :	C10H15NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CKYGSXRXTIKGAJ-UHFFFAOYSA-N
M.W :	229.23	Pubchem ID :	4150645
Synonyms :		Chemical Name :	1-(tert-Butoxycarbonyl)-4-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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	15.1 mg/ml ; 0.0661 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	5.57 mg/ml ; 0.0243 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 :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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