175463-32-8|tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate

Introduction

CAS No. :	175463-32-8	MDL No. :	MFCD01318456
Formula :	C10H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKUQLKRPWWYRIG-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	2756790
Synonyms :		Chemical Name :	tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.54
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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	9.28 mg/ml ; 0.0442 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.16 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	22.2 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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

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