(S)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	142253-50-7	MDL No. :	MFCD03094801
Formula :	C11H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSNDDHMLFYORQI-VIFPVBQESA-N
M.W :	210.27	Pubchem ID :	10727174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.15
TPSA :	53.33 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.86 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.74 mg/ml ; 0.00827 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.77 mg/ml ; 0.0322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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