tert-Butyl 2-(aminomethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	177911-87-4	MDL No. :	MFCD01317793
Formula :	C10H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOGXYCNKQQJEED-UHFFFAOYSA-N
M.W :	200.28	Pubchem ID :	2756484
Synonyms :		Chemical Name :	tert-Butyl 2-(aminomethyl)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 :	59.3
TPSA :	55.56 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	10.6 mg/ml ; 0.0528 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	6.7 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	18.1 mg/ml ; 0.0902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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