tert-Butyl 3-vinylpyrrolidine-1-carboxylate

Introduction

CAS No. :	753015-96-2	MDL No. :	MFCD16620514
Formula :	C11H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIWBHQLFAKSRML-UHFFFAOYSA-N
M.W :	197.27	Pubchem ID :	53302213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.93
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.41 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.8 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	7.08 mg/ml ; 0.0359 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:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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