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

Introduction

CAS No. :	84358-12-3	MDL No. :	MFCD00673775
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXILIHONWRXHFA-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	2735647
Synonyms :	1-Boc-Piperidine-3-carboxylic acid	Chemical Name :	1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.17
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.48 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.71 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	50.7 mg/ml ; 0.221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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