(2S,4R)-tert-Butyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate

Introduction

CAS No. :	109384-24-9	MDL No. :	MFCD16883081
Formula :	C10H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISGKNURQVBUGBO-RQJHMYQMSA-N
M.W :	230.26	Pubchem ID :	14796648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.66
TPSA :	92.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	40.8 mg/ml ; 0.177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	18.9 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.21
Solubility :	376.0 mg/ml ; 1.63 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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