tert-Butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

Introduction

CAS No. :	946497-94-5	MDL No. :	MFCD08275049
Formula :	C12H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIJITXVSORFVFB-UHFFFAOYSA-N
M.W :	238.28	Pubchem ID :	42609241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.19
TPSA :	70.4 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.0 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	1.15 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	4.34 mg/ml ; 0.0182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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