1-(Tert-butoxycarbonyl)-5,5-dimethylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	900158-99-8	MDL No. :	MFCD13190739
Formula :	C12H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SFPBDVPSCZYAHV-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	53415774
Synonyms :		Chemical Name :	1-(Tert-butoxycarbonyl)-5,5-dimethylpyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.02
TPSA :	66.84 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.37 mg/ml ; 0.00562 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.325 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	17.7 mg/ml ; 0.0728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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