1-(tert-Butyl) 2-methyl (S)-5-oxopyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	108963-96-8	MDL No. :	MFCD06809720
Formula :	C11H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNTAOUUEQHKLIU-ZETCQYMHSA-N
M.W :	243.26	Pubchem ID :	10868485
Synonyms :		Chemical Name :	1-(tert-Butyl) 2-methyl (S)-5-oxopyrrolidine-1,2-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.88
TPSA :	72.91 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	6.23 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	2.29 mg/ml ; 0.00941 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	26.2 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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