1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	59378-75-5	MDL No. :	MFCD02179181
Formula :	C10H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	215.25	Pubchem ID :	-
Synonyms :		Chemical Name :	1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.36
TPSA :	66.84 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	8.66 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.79 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	90.6 mg/ml ; 0.421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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