(2R,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Introduction

CAS No. :	135042-12-5	MDL No. :	MFCD02094407
Formula :	C10H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BENKAPCDIOILGV-RNFRBKRXSA-N
M.W :	231.25	Pubchem ID :	688616
Synonyms :		Chemical Name :	(2R,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-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 :	59.53
TPSA :	87.07 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	15.7 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	5.31 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.43
Solubility :	621.0 mg/ml ; 2.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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