(R)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acid

Introduction

CAS No. :	101555-60-6	MDL No. :	MFCD06202402
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDWKIRLZWQQMIE-MRVPVSSYSA-N
M.W :	229.27	Pubchem ID :	688606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.17
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.99 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	1.59 mg/ml ; 0.00694 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	38.0 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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