tert-Butyl pyrrolidine-1-carboxylate

Introduction

CAS No. :	86953-79-9	MDL No. :	MFCD00216581
Formula :	C9H17NO2	Boiling Point :	-
Linear Structure Formula :	(C4H8N)COOC(CH3)3	InChI Key :	LPQZERIRKRYGGM-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	643455
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.79
TPSA :	29.54 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.33 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.52 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.3 mg/ml ; 0.0603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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