(S)-Di-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	91229-91-3	MDL No. :	MFCD03094770
Formula :	C14H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INVKHBRFFCQICU-VIFPVBQESA-N
M.W :	285.34	Pubchem ID :	11129853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.34
TPSA :	72.91 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.11 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.252 mg/ml ; 0.000883 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.75 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

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

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