tert-Butyl 3-iodopyrrolidine-1-carboxylate

Introduction

CAS No. :	774234-25-2	MDL No. :	MFCD12031283
Formula :	C9H16INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFTPTQLIAIOWLK-UHFFFAOYSA-N
M.W :	297.13	Pubchem ID :	23251108
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.75
TPSA :	29.54 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.373 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.926 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	3.45 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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