(R)-tert-Butyl 3-(tosyloxy)pyrrolidine-1-carboxylate

Introduction

CAS No. :	139986-03-1	MDL No. :	MFCD16621198
Formula :	C16H23NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWACHFODPQVXHF-CYBMUJFWSA-N
M.W :	341.42	Pubchem ID :	23560883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.45
TPSA :	81.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.129 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0335 mg/ml ; 0.0000981 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.101 mg/ml ; 0.000294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.71

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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