(2R,4S)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	132622-78-7	MDL No. :	MFCD08704543
Formula :	C10H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDWRIVZIPSHUOR-NKWVEPMBSA-N
M.W :	230.26	Pubchem ID :	14842627
Synonyms :		Chemical Name :	(2R,4S)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.07
TPSA :	92.86 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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-2.28
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.43
Solubility :	624.0 mg/ml ; 2.71 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1690.0 mg/ml ; 7.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.21
Solubility :	376.0 mg/ml ; 1.63 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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