tert-Butyl 3-bromopyrrolidine-1-carboxylate

Introduction

CAS No. :	939793-16-5	MDL No. :	MFCD08752478
Formula :	C9H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJTKPXFJOXKUEY-UHFFFAOYSA-N
M.W :	250.13	Pubchem ID :	42614217
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.66
TPSA :	29.54 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.797 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.2 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	3.52 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H318-H400	Packing Group:	Ⅲ
GHS Pictogram:

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