(R)-tert-Butyl 5-oxopyrrolidine-2-carboxylate

Introduction

CAS No. :	205524-46-5	MDL No. :	MFCD09261417
Formula :	C9H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXGSPAGZWRTTOT-ZCFIWIBFSA-N
M.W :	185.22	Pubchem ID :	11095297
Synonyms :		Chemical Name :	(R)-tert-Butyl 5-oxopyrrolidine-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.5
TPSA :	55.4 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	13.5 mg/ml ; 0.073 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	9.6 mg/ml ; 0.0518 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	4.66 mg/ml ; 0.0252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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