(3R,4R)-rel-tert-Butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate

Introduction

CAS No. :	148214-90-8	MDL No. :	MFCD06858457
Formula :	C9H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOZOQDNRVPHFOO-RNFRBKRXSA-N
M.W :	202.25	Pubchem ID :	11275699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.66
TPSA :	75.79 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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	62.3 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	62.5 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.16
Solubility :	295.0 mg/ml ; 1.46 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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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