tert-Butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	889949-18-2	MDL No. :	MFCD04115530
Formula :	C10H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAMSJMDJDXMZDC-UHFFFAOYSA-N
M.W :	216.28	Pubchem ID :	24730317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.5
TPSA :	75.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	54.1 mg/ml ; 0.25 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	51.4 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	44.0 mg/ml ; 0.203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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