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

Introduction

CAS No. :	114214-69-6	MDL No. :	MFCD02179040
Formula :	C10H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKIGXXRMJFUUKV-UHFFFAOYSA-N
M.W :	201.26	Pubchem ID :	5237175
Synonyms :		Chemical Name :	tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.75
TPSA :	49.77 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	9.19 mg/ml ; 0.0457 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.19 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	29.8 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P301+P310-P391-P405	UN#:	2811
Hazard Statements:	H301-H410	Packing Group:	Ⅲ
GHS Pictogram:

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