(S)-tert-Butyl 3-(cyanomethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	1187931-76-5	MDL No. :	MFCD06738465
Formula :	C11H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPLBXZOFLWOERN-SECBINFHSA-N
M.W :	210.27	Pubchem ID :	52420731
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.94 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.61 mg/ml ; 0.0124 mol/l
Class :	Very 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 :	2.57

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

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