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

Introduction

CAS No. :	1378388-16-9	MDL No. :	MFCD29035280
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHPUCEUCBHBIAW-IUCAKERBSA-N
M.W :	259.30	Pubchem ID :	69672059
Synonyms :		Chemical Name :	(2S,4S)-1-(tert-Butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.06
TPSA :	76.07 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.56 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.77 mg/ml ; 0.00683 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	54.9 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

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

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